7-((3-chlorobenzyl)oxy)-4-((methylamino)methyl)-2H-chromen-2-one
PubChem CID: 11616886
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| Compound Synonyms | 911290-20-5, NW-1172, 7-[(3-Chlorobenzyl)oxy]-4-[(Methylamino)methyl]-2h-Chromen-2-One, NW-1772 free base, XT4DJB88UB, 7-[(3-chlorophenyl)methoxy]-4-(methylaminomethyl)chromen-2-one, 4-((Methylamino)methyl)-7-((3-chlorobenzyl)oxy)-2H-chromen-2-one, 7-[(3-chlorophenyl)methoxy]-4-[(methylamino)methyl]-2H-chromen-2-one, 2H-1-Benzopyran-2-one, 7-((3-chlorophenyl)methoxy)-4-((methylamino)methyl)-, 7-((3-Chlorophenyl)methoxy)-4-((methylamino)methyl)-2H-1-benzopyran-2-one, 7-((3-chlorobenzyl)oxy)-4-((methylamino)methyl)-2h-chromen-2-one, 7-((3-chlorophenyl)methoxy)-4-((methylamino)methyl)-2H-chromen-2-one, UNII-XT4DJB88UB, CHEMBL239507, SCHEMBL4208371, BDBM19188, JMGUSOLCNQVZCT-UHFFFAOYSA-N, 7-[(3-chlorophenyl)methoxy]-4-[(methylamino)methyl]chromen-2-one, AKOS015994546, DB07513, DE-0005, NW 1772, PD005117, NS00071228, Q27096732, 7-(3-chlorobenzyloxy)-4-(methylamino)methyl-coumarin, 2, 4-[(Methylamino)methyl]-7-(3-chlorobenzyloxy)-2H-chromen-2-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 47.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCC(CCC3CCCCC3)CC2C1 |
| Np Classifier Class | Simple coumarins |
| Deep Smiles | CNCccc=O)occ6cccc6)OCcccccc6)Cl |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CCC(OCC3CCCCC3)CC2O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 454.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-[(3-chlorophenyl)methoxy]-4-(methylaminomethyl)chromen-2-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H16ClNO3 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccc(OCc3ccccc3)cc2o1 |
| Inchi Key | JMGUSOLCNQVZCT-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | c18 |
| Esol Class | Soluble |
| Functional Groups | CNC, c=O, cCl, cOC, coc |
| Compound Name | 7-((3-chlorobenzyl)oxy)-4-((methylamino)methyl)-2H-chromen-2-one |
| Exact Mass | 329.082 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 329.082 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 329.8 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C18H16ClNO3/c1-20-10-13-8-18(21)23-17-9-15(5-6-16(13)17)22-11-12-3-2-4-14(19)7-12/h2-9,20H,10-11H2,1H3 |
| Smiles | CNCC1=CC(=O)OC2=C1C=CC(=C2)OCC3=CC(=CC=C3)Cl |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Humulus Lupulus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730050208