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

C19H19NO3 — CID 3158992

IUPACN-(2,4-dimethylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
SMILESCc1ccc(NC(=O)C2(C)Cc3ccccc3C(=O)O2)c(C)c1
InChIInChI=1S/C19H19NO3/c1-12-8-9-16(13(2)10-12)20-18(22)19(3)11-14-6-4-5-7-15(14)17(21)23-19/h4-10H,11H2,1-3H3,(H,20,22)
InChIKeyILMNAQCAARWHLM-UHFFFAOYSA-N
MW309.37 g/mol
LogP3.41
Rot. Bonds2

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

N-(2,4-dimethylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide (PubChem CID 3158992) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
PubChem CID3158992
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC NameN-(2,4-dimethylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
SMILESCc1ccc(NC(=O)C2(C)Cc3ccccc3C(=O)O2)c(C)c1
InChIInChI=1S/C19H19NO3/c1-12-8-9-16(13(2)10-12)20-18(22)19(3)11-14-6-4-5-7-15(14)17(21)23-19/h4-10H,11H2,1-3H3,(H,20,22)
InChIKeyILMNAQCAARWHLM-UHFFFAOYSA-N
XLogP3.41
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The IUPAC name of N-(2,4-dimethylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide (CID 3158992) is N-(2,4-dimethylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide is Cc1ccc(NC(=O)C2(C)Cc3ccccc3C(=O)O2)c(C)c1.
What is the InChIKey of N-(2,4-dimethylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The InChIKey is ILMNAQCAARWHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3/c1-12-8-9-16(13(2)10-12)20-18(22)19(3)11-14-6-4-5-7-15(14)17(21)23-19/h4-10H,11H2,1-3H3,(H,20,22).
What are the key properties of N-(2,4-dimethylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
N-(2,4-dimethylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide has a molecular weight of 309.37 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide is sourced from PubChem (CID 3158992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).