N-[(4-methoxyphenyl)methyl]-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide

C25H21NO4 — CID 4531729

IUPACN-[(4-methoxyphenyl)methyl]-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide
SMILESCOc1ccc(CNC(=O)c2oc(=O)c3ccccc3c2-c2ccc(C)cc2)cc1
InChIInChI=1S/C25H21NO4/c1-16-7-11-18(12-8-16)22-20-5-3-4-6-21(20)25(28)30-23(22)24(27)26-15-17-9-13-19(29-2)14-10-17/h3-14H,15H2,1-2H3,(H,26,27)
InChIKeyWGRZCBTWLSGSMG-UHFFFAOYSA-N
MW399.45 g/mol
LogP4.71
Rot. Bonds5

About N-[(4-methoxyphenyl)methyl]-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide

N-[(4-methoxyphenyl)methyl]-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide (PubChem CID 4531729) has the molecular formula C25H21NO4 and a molecular weight of 399.45 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide
PubChem CID4531729
Molecular FormulaC25H21NO4
Molecular Weight399.45 g/mol
Exact Mass399.15
IUPAC NameN-[(4-methoxyphenyl)methyl]-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide
SMILESCOc1ccc(CNC(=O)c2oc(=O)c3ccccc3c2-c2ccc(C)cc2)cc1
InChIInChI=1S/C25H21NO4/c1-16-7-11-18(12-8-16)22-20-5-3-4-6-21(20)25(28)30-23(22)24(27)26-15-17-9-13-19(29-2)14-10-17/h3-14H,15H2,1-2H3,(H,26,27)
InChIKeyWGRZCBTWLSGSMG-UHFFFAOYSA-N
XLogP4.71
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide (CID 4531729) is N-[(4-methoxyphenyl)methyl]-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide is COc1ccc(CNC(=O)c2oc(=O)c3ccccc3c2-c2ccc(C)cc2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide?
The InChIKey is WGRZCBTWLSGSMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO4/c1-16-7-11-18(12-8-16)22-20-5-3-4-6-21(20)25(28)30-23(22)24(27)26-15-17-9-13-19(29-2)14-10-17/h3-14H,15H2,1-2H3,(H,26,27).
What are the key properties of N-[(4-methoxyphenyl)methyl]-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide?
N-[(4-methoxyphenyl)methyl]-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide has a molecular weight of 399.45 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide is sourced from PubChem (CID 4531729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).