6-methyl-N-(3-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide

C18H17NO3 — CID 4906193

IUPAC6-methyl-N-(3-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESCc1cccc(NC(=O)C2Cc3cc(C)ccc3C(=O)O2)c1
InChIInChI=1S/C18H17NO3/c1-11-4-3-5-14(9-11)19-17(20)16-10-13-8-12(2)6-7-15(13)18(21)22-16/h3-9,16H,10H2,1-2H3,(H,19,20)
InChIKeyLSRKFCSIJGFDQZ-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.02
Rot. Bonds2

About 6-methyl-N-(3-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide

6-methyl-N-(3-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide (PubChem CID 4906193) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 6-methyl-N-(3-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide.

Molecular Properties

Compound Name6-methyl-N-(3-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
PubChem CID4906193
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name6-methyl-N-(3-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESCc1cccc(NC(=O)C2Cc3cc(C)ccc3C(=O)O2)c1
InChIInChI=1S/C18H17NO3/c1-11-4-3-5-14(9-11)19-17(20)16-10-13-8-12(2)6-7-15(13)18(21)22-16/h3-9,16H,10H2,1-2H3,(H,19,20)
InChIKeyLSRKFCSIJGFDQZ-UHFFFAOYSA-N
XLogP3.02
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 ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3,4-dichlorophenyl)-6-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4870540
(3R)-7-methyl-N-(4-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 2446771
6-methyl-1-oxo-3,4-dihydroisochromene-3-carboxylic acid
CID 165442221
N-(3-acetylphenyl)-6-chloro-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4904890
N-(4-acetamidophenyl)-6-bromo-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4906792
(3S)-N-(3-iodophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 7589400
(3S)-N-(4-bromo-3-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 7589594
6-fluoro-1-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydroisochromene-3-carboxamide
CID 4905050
(3R)-1-oxo-N-phenyl-3,4-dihydroisochromene-3-carboxamide
CID 2146542
6-ethyl-1-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydroisochromene-3-carboxamide
CID 4906516
N-(3-ethynylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 51330100
N-(3-methyl-4-pyrrolidin-1-ylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 51267894

Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-(3-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The IUPAC name of 6-methyl-N-(3-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide (CID 4906193) is 6-methyl-N-(3-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide.
What is the SMILES notation for 6-methyl-N-(3-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The canonical SMILES for 6-methyl-N-(3-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide is Cc1cccc(NC(=O)C2Cc3cc(C)ccc3C(=O)O2)c1.
What is the InChIKey of 6-methyl-N-(3-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The InChIKey is LSRKFCSIJGFDQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3/c1-11-4-3-5-14(9-11)19-17(20)16-10-13-8-12(2)6-7-15(13)18(21)22-16/h3-9,16H,10H2,1-2H3,(H,19,20).
What are the key properties of 6-methyl-N-(3-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide?
6-methyl-N-(3-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide has a molecular weight of 295.34 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-N-(3-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide is sourced from PubChem (CID 4906193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).