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

C25H21NO3 — CID 12005352

IUPACN-benzyl-N-methyl-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide
SMILESCc1ccc(-c2c(C(=O)N(C)Cc3ccccc3)oc(=O)c3ccccc23)cc1
InChIInChI=1S/C25H21NO3/c1-17-12-14-19(15-13-17)22-20-10-6-7-11-21(20)25(28)29-23(22)24(27)26(2)16-18-8-4-3-5-9-18/h3-15H,16H2,1-2H3
InChIKeyZVYQNBJYONVHAK-UHFFFAOYSA-N
MW383.45 g/mol
LogP5.04
Rot. Bonds4

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

N-benzyl-N-methyl-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide (PubChem CID 12005352) has the molecular formula C25H21NO3 and a molecular weight of 383.45 g/mol. Its IUPAC name is N-benzyl-N-methyl-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-methyl-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide
PubChem CID12005352
Molecular FormulaC25H21NO3
Molecular Weight383.45 g/mol
Exact Mass383.15
IUPAC NameN-benzyl-N-methyl-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide
SMILESCc1ccc(-c2c(C(=O)N(C)Cc3ccccc3)oc(=O)c3ccccc23)cc1
InChIInChI=1S/C25H21NO3/c1-17-12-14-19(15-13-17)22-20-10-6-7-11-21(20)25(28)29-23(22)24(27)26(2)16-18-8-4-3-5-9-18/h3-15H,16H2,1-2H3
InChIKeyZVYQNBJYONVHAK-UHFFFAOYSA-N
XLogP5.04
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.45
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-methyl-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide?
The IUPAC name of N-benzyl-N-methyl-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide (CID 12005352) is N-benzyl-N-methyl-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide.
What is the SMILES notation for N-benzyl-N-methyl-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide?
The canonical SMILES for N-benzyl-N-methyl-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide is Cc1ccc(-c2c(C(=O)N(C)Cc3ccccc3)oc(=O)c3ccccc23)cc1.
What is the InChIKey of N-benzyl-N-methyl-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide?
The InChIKey is ZVYQNBJYONVHAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO3/c1-17-12-14-19(15-13-17)22-20-10-6-7-11-21(20)25(28)29-23(22)24(27)26(2)16-18-8-4-3-5-9-18/h3-15H,16H2,1-2H3.
What are the key properties of N-benzyl-N-methyl-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide?
N-benzyl-N-methyl-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide has a molecular weight of 383.45 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methyl-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide is sourced from PubChem (CID 12005352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).