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

C18H17NO3 — CID 3158988

IUPAC3-methyl-N-(2-methylphenyl)-1-oxo-4H-isochromene-3-carboxamide
SMILESCc1ccccc1NC(=O)C1(C)Cc2ccccc2C(=O)O1
InChIInChI=1S/C18H17NO3/c1-12-7-3-6-10-15(12)19-17(21)18(2)11-13-8-4-5-9-14(13)16(20)22-18/h3-10H,11H2,1-2H3,(H,19,21)
InChIKeyJKDCZWLNYZIZQC-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.11
Rot. Bonds2

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

3-methyl-N-(2-methylphenyl)-1-oxo-4H-isochromene-3-carboxamide (PubChem CID 3158988) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 3-methyl-N-(2-methylphenyl)-1-oxo-4H-isochromene-3-carboxamide.

Molecular Properties

Compound Name3-methyl-N-(2-methylphenyl)-1-oxo-4H-isochromene-3-carboxamide
PubChem CID3158988
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name3-methyl-N-(2-methylphenyl)-1-oxo-4H-isochromene-3-carboxamide
SMILESCc1ccccc1NC(=O)C1(C)Cc2ccccc2C(=O)O1
InChIInChI=1S/C18H17NO3/c1-12-7-3-6-10-15(12)19-17(21)18(2)11-13-8-4-5-9-14(13)16(20)22-18/h3-10H,11H2,1-2H3,(H,19,21)
InChIKeyJKDCZWLNYZIZQC-UHFFFAOYSA-N
XLogP3.11
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-N-(2-fluorophenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 829970
(3S)-N-(2-ethylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 944283
(3S)-N-(2-methoxyphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 7263264
3-methyl-N-(2-nitrophenyl)-1-oxo-4H-isochromene-3-carboxamide
CID 4905308
(3R)-N-(4-bromophenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 1096273
3-methyl-N-[2-(2-methylpropylcarbamoyl)phenyl]-1-oxo-4H-isochromene-3-carboxamide
CID 134044672
(3S)-N-(4-tert-butylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 8569512
3-methyl-N-naphthalen-2-yl-1-oxo-4H-isochromene-3-carboxamide
CID 3922014
3-methyl-N-[2-methyl-3-(thiomorpholine-4-carbonyl)phenyl]-1-oxo-4H-isochromene-3-carboxamide
CID 102555612
(3R)-3-methyl-N-[2-methyl-3-(thiomorpholine-4-carbonyl)phenyl]-1-oxo-4H-isochromene-3-carboxamide
CID 99790592
methyl (3S)-3-methyl-1-oxo-4H-isochromene-3-carboxylate
CID 907846
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 55358713

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(2-methylphenyl)-1-oxo-4H-isochromene-3-carboxamide?
The IUPAC name of 3-methyl-N-(2-methylphenyl)-1-oxo-4H-isochromene-3-carboxamide (CID 3158988) is 3-methyl-N-(2-methylphenyl)-1-oxo-4H-isochromene-3-carboxamide.
What is the SMILES notation for 3-methyl-N-(2-methylphenyl)-1-oxo-4H-isochromene-3-carboxamide?
The canonical SMILES for 3-methyl-N-(2-methylphenyl)-1-oxo-4H-isochromene-3-carboxamide is Cc1ccccc1NC(=O)C1(C)Cc2ccccc2C(=O)O1.
What is the InChIKey of 3-methyl-N-(2-methylphenyl)-1-oxo-4H-isochromene-3-carboxamide?
The InChIKey is JKDCZWLNYZIZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3/c1-12-7-3-6-10-15(12)19-17(21)18(2)11-13-8-4-5-9-14(13)16(20)22-18/h3-10H,11H2,1-2H3,(H,19,21).
What are the key properties of 3-methyl-N-(2-methylphenyl)-1-oxo-4H-isochromene-3-carboxamide?
3-methyl-N-(2-methylphenyl)-1-oxo-4H-isochromene-3-carboxamide has a molecular weight of 295.34 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(2-methylphenyl)-1-oxo-4H-isochromene-3-carboxamide is sourced from PubChem (CID 3158988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).