(3S)-N-(2-ethylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide

C19H19NO3 — CID 944283

IUPAC(3S)-N-(2-ethylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
SMILESCCc1ccccc1NC(=O)[C@]1(C)Cc2ccccc2C(=O)O1
InChIInChI=1S/C19H19NO3/c1-3-13-8-5-7-11-16(13)20-18(22)19(2)12-14-9-4-6-10-15(14)17(21)23-19/h4-11H,3,12H2,1-2H3,(H,20,22)/t19-/m0/s1
InChIKeyAHWURWXIBGJFPJ-IBGZPJMESA-N
MW309.37 g/mol
LogP3.36
Rot. Bonds3

About (3S)-N-(2-ethylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide

(3S)-N-(2-ethylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide (PubChem CID 944283) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is (3S)-N-(2-ethylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(2-ethylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
PubChem CID944283
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Name(3S)-N-(2-ethylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
SMILESCCc1ccccc1NC(=O)[C@]1(C)Cc2ccccc2C(=O)O1
InChIInChI=1S/C19H19NO3/c1-3-13-8-5-7-11-16(13)20-18(22)19(2)12-14-9-4-6-10-15(14)17(21)23-19/h4-11H,3,12H2,1-2H3,(H,20,22)/t19-/m0/s1
InChIKeyAHWURWXIBGJFPJ-IBGZPJMESA-N
XLogP3.36
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-N-(2-methylphenyl)-1-oxo-4H-isochromene-3-carboxamide
CID 3158988
(3R)-N-(2-fluorophenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 829970
(3S)-N-(2-methoxyphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 7263264
3-methyl-N-[2-(2-methylpropylcarbamoyl)phenyl]-1-oxo-4H-isochromene-3-carboxamide
CID 134044672
3-methyl-1-oxo-N-pentan-3-yl-4H-isochromene-3-carboxamide
CID 24680936
N-(4-acetylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 4903202
N-[4-(diethylcarbamoyl)phenyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 78710241
3-methyl-N-naphthalen-2-yl-1-oxo-4H-isochromene-3-carboxamide
CID 3922014
3-methyl-N-[4-(3-methylbutanoylamino)phenyl]-1-oxo-4H-isochromene-3-carboxamide
CID 134039899
methyl (3S)-3-methyl-1-oxo-4H-isochromene-3-carboxylate
CID 907846
N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 55715250
3-methyl-N-[5-[(2-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-oxo-4H-isochromene-3-carboxamide
CID 3159005

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2-ethylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The IUPAC name of (3S)-N-(2-ethylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide (CID 944283) is (3S)-N-(2-ethylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide.
What is the SMILES notation for (3S)-N-(2-ethylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The canonical SMILES for (3S)-N-(2-ethylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide is CCc1ccccc1NC(=O)[C@]1(C)Cc2ccccc2C(=O)O1.
What is the InChIKey of (3S)-N-(2-ethylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The InChIKey is AHWURWXIBGJFPJ-IBGZPJMESA-N. The full InChI is InChI=1S/C19H19NO3/c1-3-13-8-5-7-11-16(13)20-18(22)19(2)12-14-9-4-6-10-15(14)17(21)23-19/h4-11H,3,12H2,1-2H3,(H,20,22)/t19-/m0/s1.
What are the key properties of (3S)-N-(2-ethylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
(3S)-N-(2-ethylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide has a molecular weight of 309.37 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2-ethylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide is sourced from PubChem (CID 944283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).