N-[(4-chlorophenyl)methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide

C18H16ClNO3 — CID 16556934

IUPACN-[(4-chlorophenyl)methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
SMILESCC1(C(=O)NCc2ccc(Cl)cc2)Cc2ccccc2C(=O)O1
InChIInChI=1S/C18H16ClNO3/c1-18(10-13-4-2-3-5-15(13)16(21)23-18)17(22)20-11-12-6-8-14(19)9-7-12/h2-9H,10-11H2,1H3,(H,20,22)
InChIKeyRZRSRIJWVKEGHM-UHFFFAOYSA-N
MW329.78 g/mol
LogP3.13
Rot. Bonds3

About N-[(4-chlorophenyl)methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide

N-[(4-chlorophenyl)methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide (PubChem CID 16556934) has the molecular formula C18H16ClNO3 and a molecular weight of 329.78 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
PubChem CID16556934
Molecular FormulaC18H16ClNO3
Molecular Weight329.78 g/mol
Exact Mass329.08
IUPAC NameN-[(4-chlorophenyl)methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
SMILESCC1(C(=O)NCc2ccc(Cl)cc2)Cc2ccccc2C(=O)O1
InChIInChI=1S/C18H16ClNO3/c1-18(10-13-4-2-3-5-15(13)16(21)23-18)17(22)20-11-12-6-8-14(19)9-7-12/h2-9H,10-11H2,1H3,(H,20,22)
InChIKeyRZRSRIJWVKEGHM-UHFFFAOYSA-N
XLogP3.13
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.78
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-N-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 99809268
N-(1-benzothiophen-3-ylmethyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 55747636
N-[(4-chlorophenyl)methyl]-3-methyl-2-(3-methylphenyl)-1-oxo-4H-isoquinoline-3-carboxamide
CID 53120692
(3S)-3-methyl-1-oxo-N-[(E)-pent-3-enyl]-4H-isochromene-3-carboxamide
CID 95627890
N-[(4-butoxy-3-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 55765735
3-methyl-1-oxo-N-pentan-3-yl-4H-isochromene-3-carboxamide
CID 24680936
N-[2-(dimethylamino)-2-phenylethyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 78791573
(3R)-2-(4-chlorophenyl)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 95089346
methyl (3S)-3-methyl-1-oxo-4H-isochromene-3-carboxylate
CID 907846
N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 55765545
(3R)-N-(2-fluorophenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 829970
methyl 3-[(3R)-3-[(4-chlorophenyl)methylcarbamoyl]-3-methyl-1-oxo-4H-isoquinolin-2-yl]benzoate
CID 95089486

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide (CID 16556934) is N-[(4-chlorophenyl)methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide is CC1(C(=O)NCc2ccc(Cl)cc2)Cc2ccccc2C(=O)O1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The InChIKey is RZRSRIJWVKEGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO3/c1-18(10-13-4-2-3-5-15(13)16(21)23-18)17(22)20-11-12-6-8-14(19)9-7-12/h2-9H,10-11H2,1H3,(H,20,22).
What are the key properties of N-[(4-chlorophenyl)methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
N-[(4-chlorophenyl)methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide has a molecular weight of 329.78 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide is sourced from PubChem (CID 16556934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).