4-[4-[4-[(4-fluorobenzoyl)amino]phenyl]-2-methylphenyl]-4-oxo-2-(2-phenylethyl)butanoic acid

C32H28FNO4 — CID 143314286

IUPAC4-[4-[4-[(4-fluorobenzoyl)amino]phenyl]-2-methylphenyl]-4-oxo-2-(2-phenylethyl)butanoic acid
SMILESCc1cc(-c2ccc(NC(=O)c3ccc(F)cc3)cc2)ccc1C(=O)CC(CCc1ccccc1)C(=O)O
InChIInChI=1S/C32H28FNO4/c1-21-19-25(23-11-16-28(17-12-23)34-31(36)24-9-14-27(33)15-10-24)13-18-29(21)30(35)20-26(32(37)38)8-7-22-5-3-2-4-6-22/h2-6,9-19,26H,7-8,20H2,1H3,(H,34,36)(H,37,38)
InChIKeyNRNCTDTULKGBGW-UHFFFAOYSA-N
MW509.58 g/mol
LogP6.96
Rot. Bonds10

About 4-[4-[4-[(4-fluorobenzoyl)amino]phenyl]-2-methylphenyl]-4-oxo-2-(2-phenylethyl)butanoic acid

4-[4-[4-[(4-fluorobenzoyl)amino]phenyl]-2-methylphenyl]-4-oxo-2-(2-phenylethyl)butanoic acid (PubChem CID 143314286) has the molecular formula C32H28FNO4 and a molecular weight of 509.58 g/mol. Its IUPAC name is 4-[4-[4-[(4-fluorobenzoyl)amino]phenyl]-2-methylphenyl]-4-oxo-2-(2-phenylethyl)butanoic acid.

Molecular Properties

Compound Name4-[4-[4-[(4-fluorobenzoyl)amino]phenyl]-2-methylphenyl]-4-oxo-2-(2-phenylethyl)butanoic acid
PubChem CID143314286
Molecular FormulaC32H28FNO4
Molecular Weight509.58 g/mol
Exact Mass509.20
IUPAC Name4-[4-[4-[(4-fluorobenzoyl)amino]phenyl]-2-methylphenyl]-4-oxo-2-(2-phenylethyl)butanoic acid
SMILESCc1cc(-c2ccc(NC(=O)c3ccc(F)cc3)cc2)ccc1C(=O)CC(CCc1ccccc1)C(=O)O
InChIInChI=1S/C32H28FNO4/c1-21-19-25(23-11-16-28(17-12-23)34-31(36)24-9-14-27(33)15-10-24)13-18-29(21)30(35)20-26(32(37)38)8-7-22-5-3-2-4-6-22/h2-6,9-19,26H,7-8,20H2,1H3,(H,34,36)(H,37,38)
InChIKeyNRNCTDTULKGBGW-UHFFFAOYSA-N
XLogP6.96
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.58
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[4-[(4-methylbenzoyl)amino]phenyl]-2-oxoethyl]-5-phenylpentanoic acid
CID 22992514
(2R)-4-[4-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid
CID 143314456
4-[4-[4-(2-methylpropanoylamino)phenyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid
CID 143314276
4-[4-[4-[(3,4-difluorophenyl)carbamoylamino]-2-methylphenyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid
CID 143314384
4-[4-[2-[(3,4-dimethylphenyl)carbamoylamino]pyrimidin-5-yl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid
CID 143314151
4-[4-[4-[(4-butylphenyl)carbamoylamino]cyclohexa-2,4-dien-1-yl]-2-methylphenyl]-4-oxo-2-(2-phenylethyl)butanoic acid
CID 143314307
4-fluoro-N-[4-[(2-methylphenyl)methylamino]phenyl]benzamide
CID 112982011
4-N-(4-fluorophenyl)-1-N-[(2-methylphenyl)methyl]benzene-1,4-dicarboxamide
CID 109046825
4-[4-[6-[(4-ethylphenyl)carbamoylamino]-2-methyl-3-pyridinyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid
CID 143314394
1-[4-[(4-fluorobenzoyl)amino]phenyl]-2-oxo-N-(4-phenylbutan-2-yl)pyridine-3-carboxamide
CID 46388387
2-methyl-N-[4-[(4-phenylbenzoyl)amino]phenyl]benzamide
CID 17251498
N-[3-(2-phenylethyl)phenyl]-4-[4-[[3-(2-phenylethyl)phenyl]carbamoyl]phenyl]benzamide
CID 155202146

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[(4-fluorobenzoyl)amino]phenyl]-2-methylphenyl]-4-oxo-2-(2-phenylethyl)butanoic acid?
The IUPAC name of 4-[4-[4-[(4-fluorobenzoyl)amino]phenyl]-2-methylphenyl]-4-oxo-2-(2-phenylethyl)butanoic acid (CID 143314286) is 4-[4-[4-[(4-fluorobenzoyl)amino]phenyl]-2-methylphenyl]-4-oxo-2-(2-phenylethyl)butanoic acid.
What is the SMILES notation for 4-[4-[4-[(4-fluorobenzoyl)amino]phenyl]-2-methylphenyl]-4-oxo-2-(2-phenylethyl)butanoic acid?
The canonical SMILES for 4-[4-[4-[(4-fluorobenzoyl)amino]phenyl]-2-methylphenyl]-4-oxo-2-(2-phenylethyl)butanoic acid is Cc1cc(-c2ccc(NC(=O)c3ccc(F)cc3)cc2)ccc1C(=O)CC(CCc1ccccc1)C(=O)O.
What is the InChIKey of 4-[4-[4-[(4-fluorobenzoyl)amino]phenyl]-2-methylphenyl]-4-oxo-2-(2-phenylethyl)butanoic acid?
The InChIKey is NRNCTDTULKGBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28FNO4/c1-21-19-25(23-11-16-28(17-12-23)34-31(36)24-9-14-27(33)15-10-24)13-18-29(21)30(35)20-26(32(37)38)8-7-22-5-3-2-4-6-22/h2-6,9-19,26H,7-8,20H2,1H3,(H,34,36)(H,37,38).
What are the key properties of 4-[4-[4-[(4-fluorobenzoyl)amino]phenyl]-2-methylphenyl]-4-oxo-2-(2-phenylethyl)butanoic acid?
4-[4-[4-[(4-fluorobenzoyl)amino]phenyl]-2-methylphenyl]-4-oxo-2-(2-phenylethyl)butanoic acid has a molecular weight of 509.58 g/mol, XLogP of 6.96, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[(4-fluorobenzoyl)amino]phenyl]-2-methylphenyl]-4-oxo-2-(2-phenylethyl)butanoic acid is sourced from PubChem (CID 143314286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).