N-butyl-4-(4-methylphenyl)-1-oxo-N-phenylisochromene-3-carboxamide

C27H25NO3 — CID 20866224

IUPACN-butyl-4-(4-methylphenyl)-1-oxo-N-phenylisochromene-3-carboxamide
SMILESCCCCN(C(=O)c1oc(=O)c2ccccc2c1-c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C27H25NO3/c1-3-4-18-28(21-10-6-5-7-11-21)26(29)25-24(20-16-14-19(2)15-17-20)22-12-8-9-13-23(22)27(30)31-25/h5-17H,3-4,18H2,1-2H3
InChIKeyFOFAFZBQRZJWOU-UHFFFAOYSA-N
MW411.50 g/mol
LogP6.22
Rot. Bonds6

About N-butyl-4-(4-methylphenyl)-1-oxo-N-phenylisochromene-3-carboxamide

N-butyl-4-(4-methylphenyl)-1-oxo-N-phenylisochromene-3-carboxamide (PubChem CID 20866224) has the molecular formula C27H25NO3 and a molecular weight of 411.50 g/mol. Its IUPAC name is N-butyl-4-(4-methylphenyl)-1-oxo-N-phenylisochromene-3-carboxamide.

Molecular Properties

Compound NameN-butyl-4-(4-methylphenyl)-1-oxo-N-phenylisochromene-3-carboxamide
PubChem CID20866224
Molecular FormulaC27H25NO3
Molecular Weight411.50 g/mol
Exact Mass411.18
IUPAC NameN-butyl-4-(4-methylphenyl)-1-oxo-N-phenylisochromene-3-carboxamide
SMILESCCCCN(C(=O)c1oc(=O)c2ccccc2c1-c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C27H25NO3/c1-3-4-18-28(21-10-6-5-7-11-21)26(29)25-24(20-16-14-19(2)15-17-20)22-12-8-9-13-23(22)27(30)31-25/h5-17H,3-4,18H2,1-2H3
InChIKeyFOFAFZBQRZJWOU-UHFFFAOYSA-N
XLogP6.22
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.50
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(N-ethyl-3-methylanilino)propyl]-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide
CID 4062779
N-benzyl-N-methyl-1-oxo-4-phenylisochromene-3-carboxamide
CID 12005263
N-butyl-2-hydroxy-5-methyl-N-phenylbenzamide
CID 60715687
4-[butyl-(4-methylbenzoyl)amino]benzoic acid
CID 20787968
2-(4-aminophenyl)-N-butyl-N-phenylacetamide;hydrochloride
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diethyl 2-[2-(N-butylanilino)-2-oxoethyl]propanedioate
CID 135072362
N-butyl-N-phenyl-2-(4-sulfanylphenyl)acetamide
CID 107030902
4-amino-N-butyl-5-methyl-N-phenyl-1H-pyrazole-3-carboxamide
CID 64586918
5-amino-N-butyl-N-phenyl-1H-pyrazole-4-carboxamide
CID 64585805
N-(2,6-diethylphenyl)-1-oxo-4-phenylisochromene-3-carboxamide
CID 4069125
N-butyl-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]-N-phenylacetamide
CID 121050637
N-butyl-5-methyl-N,3-diphenyl-1,2-oxazole-4-carboxamide
CID 17256808

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-(4-methylphenyl)-1-oxo-N-phenylisochromene-3-carboxamide?
The IUPAC name of N-butyl-4-(4-methylphenyl)-1-oxo-N-phenylisochromene-3-carboxamide (CID 20866224) is N-butyl-4-(4-methylphenyl)-1-oxo-N-phenylisochromene-3-carboxamide.
What is the SMILES notation for N-butyl-4-(4-methylphenyl)-1-oxo-N-phenylisochromene-3-carboxamide?
The canonical SMILES for N-butyl-4-(4-methylphenyl)-1-oxo-N-phenylisochromene-3-carboxamide is CCCCN(C(=O)c1oc(=O)c2ccccc2c1-c1ccc(C)cc1)c1ccccc1.
What is the InChIKey of N-butyl-4-(4-methylphenyl)-1-oxo-N-phenylisochromene-3-carboxamide?
The InChIKey is FOFAFZBQRZJWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO3/c1-3-4-18-28(21-10-6-5-7-11-21)26(29)25-24(20-16-14-19(2)15-17-20)22-12-8-9-13-23(22)27(30)31-25/h5-17H,3-4,18H2,1-2H3.
What are the key properties of N-butyl-4-(4-methylphenyl)-1-oxo-N-phenylisochromene-3-carboxamide?
N-butyl-4-(4-methylphenyl)-1-oxo-N-phenylisochromene-3-carboxamide has a molecular weight of 411.50 g/mol, XLogP of 6.22, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-(4-methylphenyl)-1-oxo-N-phenylisochromene-3-carboxamide is sourced from PubChem (CID 20866224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).