N-benzyl-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide

C24H19NO3 — CID 4062776

IUPACN-benzyl-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide
SMILESCc1ccc(-c2c(C(=O)NCc3ccccc3)oc(=O)c3ccccc23)cc1
InChIInChI=1S/C24H19NO3/c1-16-11-13-18(14-12-16)21-19-9-5-6-10-20(19)24(27)28-22(21)23(26)25-15-17-7-3-2-4-8-17/h2-14H,15H2,1H3,(H,25,26)
InChIKeyKZZRRPDIOKFHCL-UHFFFAOYSA-N
MW369.42 g/mol
LogP4.70
Rot. Bonds4

About N-benzyl-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide

N-benzyl-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide (PubChem CID 4062776) has the molecular formula C24H19NO3 and a molecular weight of 369.42 g/mol. Its IUPAC name is N-benzyl-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide
PubChem CID4062776
Molecular FormulaC24H19NO3
Molecular Weight369.42 g/mol
Exact Mass369.14
IUPAC NameN-benzyl-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide
SMILESCc1ccc(-c2c(C(=O)NCc3ccccc3)oc(=O)c3ccccc23)cc1
InChIInChI=1S/C24H19NO3/c1-16-11-13-18(14-12-16)21-19-9-5-6-10-20(19)24(27)28-22(21)23(26)25-15-17-7-3-2-4-8-17/h2-14H,15H2,1H3,(H,25,26)
InChIKeyKZZRRPDIOKFHCL-UHFFFAOYSA-N
XLogP4.70
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide?
The IUPAC name of N-benzyl-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide (CID 4062776) is N-benzyl-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide.
What is the SMILES notation for N-benzyl-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide?
The canonical SMILES for N-benzyl-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide is Cc1ccc(-c2c(C(=O)NCc3ccccc3)oc(=O)c3ccccc23)cc1.
What is the InChIKey of N-benzyl-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide?
The InChIKey is KZZRRPDIOKFHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO3/c1-16-11-13-18(14-12-16)21-19-9-5-6-10-20(19)24(27)28-22(21)23(26)25-15-17-7-3-2-4-8-17/h2-14H,15H2,1H3,(H,25,26).
What are the key properties of N-benzyl-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide?
N-benzyl-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide has a molecular weight of 369.42 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide is sourced from PubChem (CID 4062776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).