N-(2,5-dimethylphenyl)-N-methyl-1-oxoisochromene-4-carboxamide

C19H17NO3 — CID 4178581

IUPACN-(2,5-dimethylphenyl)-N-methyl-1-oxoisochromene-4-carboxamide
SMILESCc1ccc(C)c(N(C)C(=O)c2coc(=O)c3ccccc23)c1
InChIInChI=1S/C19H17NO3/c1-12-8-9-13(2)17(10-12)20(3)18(21)16-11-23-19(22)15-7-5-4-6-14(15)16/h4-11H,1-3H3
InChIKeyODXJLWHJBSIQOS-UHFFFAOYSA-N
MW307.35 g/mol
LogP3.69
Rot. Bonds2

About N-(2,5-dimethylphenyl)-N-methyl-1-oxoisochromene-4-carboxamide

N-(2,5-dimethylphenyl)-N-methyl-1-oxoisochromene-4-carboxamide (PubChem CID 4178581) has the molecular formula C19H17NO3 and a molecular weight of 307.35 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-N-methyl-1-oxoisochromene-4-carboxamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-N-methyl-1-oxoisochromene-4-carboxamide
PubChem CID4178581
Molecular FormulaC19H17NO3
Molecular Weight307.35 g/mol
Exact Mass307.12
IUPAC NameN-(2,5-dimethylphenyl)-N-methyl-1-oxoisochromene-4-carboxamide
SMILESCc1ccc(C)c(N(C)C(=O)c2coc(=O)c3ccccc23)c1
InChIInChI=1S/C19H17NO3/c1-12-8-9-13(2)17(10-12)20(3)18(21)16-11-23-19(22)15-7-5-4-6-14(15)16/h4-11H,1-3H3
InChIKeyODXJLWHJBSIQOS-UHFFFAOYSA-N
XLogP3.69
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-N-methyl-1-oxoisochromene-4-carboxamide?
The IUPAC name of N-(2,5-dimethylphenyl)-N-methyl-1-oxoisochromene-4-carboxamide (CID 4178581) is N-(2,5-dimethylphenyl)-N-methyl-1-oxoisochromene-4-carboxamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-N-methyl-1-oxoisochromene-4-carboxamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-N-methyl-1-oxoisochromene-4-carboxamide is Cc1ccc(C)c(N(C)C(=O)c2coc(=O)c3ccccc23)c1.
What is the InChIKey of N-(2,5-dimethylphenyl)-N-methyl-1-oxoisochromene-4-carboxamide?
The InChIKey is ODXJLWHJBSIQOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO3/c1-12-8-9-13(2)17(10-12)20(3)18(21)16-11-23-19(22)15-7-5-4-6-14(15)16/h4-11H,1-3H3.
What are the key properties of N-(2,5-dimethylphenyl)-N-methyl-1-oxoisochromene-4-carboxamide?
N-(2,5-dimethylphenyl)-N-methyl-1-oxoisochromene-4-carboxamide has a molecular weight of 307.35 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-N-methyl-1-oxoisochromene-4-carboxamide is sourced from PubChem (CID 4178581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).