4-(4-methylphenyl)-1-oxo-N-propan-2-ylisochromene-3-carboxamide

C20H19NO3 — CID 4660203

IUPAC4-(4-methylphenyl)-1-oxo-N-propan-2-ylisochromene-3-carboxamide
SMILESCc1ccc(-c2c(C(=O)NC(C)C)oc(=O)c3ccccc23)cc1
InChIInChI=1S/C20H19NO3/c1-12(2)21-19(22)18-17(14-10-8-13(3)9-11-14)15-6-4-5-7-16(15)20(23)24-18/h4-12H,1-3H3,(H,21,22)
InChIKeyYKDASZCVLMTTCV-UHFFFAOYSA-N
MW321.38 g/mol
LogP3.91
Rot. Bonds3

About 4-(4-methylphenyl)-1-oxo-N-propan-2-ylisochromene-3-carboxamide

4-(4-methylphenyl)-1-oxo-N-propan-2-ylisochromene-3-carboxamide (PubChem CID 4660203) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is 4-(4-methylphenyl)-1-oxo-N-propan-2-ylisochromene-3-carboxamide.

Molecular Properties

Compound Name4-(4-methylphenyl)-1-oxo-N-propan-2-ylisochromene-3-carboxamide
PubChem CID4660203
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Name4-(4-methylphenyl)-1-oxo-N-propan-2-ylisochromene-3-carboxamide
SMILESCc1ccc(-c2c(C(=O)NC(C)C)oc(=O)c3ccccc23)cc1
InChIInChI=1S/C20H19NO3/c1-12(2)21-19(22)18-17(14-10-8-13(3)9-11-14)15-6-4-5-7-16(15)20(23)24-18/h4-12H,1-3H3,(H,21,22)
InChIKeyYKDASZCVLMTTCV-UHFFFAOYSA-N
XLogP3.91
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-1-oxo-N-propan-2-ylisochromene-3-carboxamide?
The IUPAC name of 4-(4-methylphenyl)-1-oxo-N-propan-2-ylisochromene-3-carboxamide (CID 4660203) is 4-(4-methylphenyl)-1-oxo-N-propan-2-ylisochromene-3-carboxamide.
What is the SMILES notation for 4-(4-methylphenyl)-1-oxo-N-propan-2-ylisochromene-3-carboxamide?
The canonical SMILES for 4-(4-methylphenyl)-1-oxo-N-propan-2-ylisochromene-3-carboxamide is Cc1ccc(-c2c(C(=O)NC(C)C)oc(=O)c3ccccc23)cc1.
What is the InChIKey of 4-(4-methylphenyl)-1-oxo-N-propan-2-ylisochromene-3-carboxamide?
The InChIKey is YKDASZCVLMTTCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3/c1-12(2)21-19(22)18-17(14-10-8-13(3)9-11-14)15-6-4-5-7-16(15)20(23)24-18/h4-12H,1-3H3,(H,21,22).
What are the key properties of 4-(4-methylphenyl)-1-oxo-N-propan-2-ylisochromene-3-carboxamide?
4-(4-methylphenyl)-1-oxo-N-propan-2-ylisochromene-3-carboxamide has a molecular weight of 321.38 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-1-oxo-N-propan-2-ylisochromene-3-carboxamide is sourced from PubChem (CID 4660203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).