4-[4-[4-[(4-chlorobenzoyl)amino]-3-fluorophenyl]phenyl]-2,2-dimethyl-4-oxobutanoic acid

C25H21ClFNO4 — CID 143314142

IUPAC4-[4-[4-[(4-chlorobenzoyl)amino]-3-fluorophenyl]phenyl]-2,2-dimethyl-4-oxobutanoic acid
SMILESCC(C)(CC(=O)c1ccc(-c2ccc(NC(=O)c3ccc(Cl)cc3)c(F)c2)cc1)C(=O)O
InChIInChI=1S/C25H21ClFNO4/c1-25(2,24(31)32)14-22(29)16-5-3-15(4-6-16)18-9-12-21(20(27)13-18)28-23(30)17-7-10-19(26)11-8-17/h3-13H,14H2,1-2H3,(H,28,30)(H,31,32)
InChIKeyZMSKAQPJWFTIQE-UHFFFAOYSA-N
MW453.90 g/mol
LogP6.08
Rot. Bonds7

About 4-[4-[4-[(4-chlorobenzoyl)amino]-3-fluorophenyl]phenyl]-2,2-dimethyl-4-oxobutanoic acid

4-[4-[4-[(4-chlorobenzoyl)amino]-3-fluorophenyl]phenyl]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 143314142) has the molecular formula C25H21ClFNO4 and a molecular weight of 453.90 g/mol. Its IUPAC name is 4-[4-[4-[(4-chlorobenzoyl)amino]-3-fluorophenyl]phenyl]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-[4-[(4-chlorobenzoyl)amino]-3-fluorophenyl]phenyl]-2,2-dimethyl-4-oxobutanoic acid
PubChem CID143314142
Molecular FormulaC25H21ClFNO4
Molecular Weight453.90 g/mol
Exact Mass453.11
IUPAC Name4-[4-[4-[(4-chlorobenzoyl)amino]-3-fluorophenyl]phenyl]-2,2-dimethyl-4-oxobutanoic acid
SMILESCC(C)(CC(=O)c1ccc(-c2ccc(NC(=O)c3ccc(Cl)cc3)c(F)c2)cc1)C(=O)O
InChIInChI=1S/C25H21ClFNO4/c1-25(2,24(31)32)14-22(29)16-5-3-15(4-6-16)18-9-12-21(20(27)13-18)28-23(30)17-7-10-19(26)11-8-17/h3-13H,14H2,1-2H3,(H,28,30)(H,31,32)
InChIKeyZMSKAQPJWFTIQE-UHFFFAOYSA-N
XLogP6.08
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.90
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-[4-[(3,4-dimethylphenyl)carbamoylamino]-3-fluorophenyl]phenyl]-2,2-dimethyl-4-oxobutanoic acid
CID 11983438
4-[4-(4-amino-3-methylphenyl)phenyl]-2,2-dimethyl-4-oxobutanoic acid
CID 23549316
N-(4-chloro-2-methylphenyl)-4-phenylbenzamide
CID 19174130
N-(4-chloro-2-fluorophenyl)-3,4-difluorobenzamide
CID 30430307
N-(4-chloro-2-fluorophenyl)-4-ethoxybenzamide
CID 897315
N-(4-chloro-2-fluorophenyl)-4-(methylsulfanylmethyl)benzamide
CID 7774576
N-(4-chloro-2-fluorophenyl)-4-nitrobenzamide
CID 4173118
1-N,4-N-bis(2,4-difluorophenyl)benzene-1,4-dicarboxamide
CID 3596826
4-chloro-N-(2-fluoro-4,5-dimethoxyphenyl)benzamide
CID 56782948
N-(4-chloro-2-fluorophenyl)-4-hydrazinylbenzamide
CID 62241320
4-[(3,4-dichlorobenzoyl)amino]-3-fluorobenzoic acid
CID 63190261
4-(4-acetamidophenyl)-2,2-dimethyl-4-oxobutanoic acid
CID 65298256

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[(4-chlorobenzoyl)amino]-3-fluorophenyl]phenyl]-2,2-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-[4-[4-[(4-chlorobenzoyl)amino]-3-fluorophenyl]phenyl]-2,2-dimethyl-4-oxobutanoic acid (CID 143314142) is 4-[4-[4-[(4-chlorobenzoyl)amino]-3-fluorophenyl]phenyl]-2,2-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-[4-[(4-chlorobenzoyl)amino]-3-fluorophenyl]phenyl]-2,2-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[4-[4-[(4-chlorobenzoyl)amino]-3-fluorophenyl]phenyl]-2,2-dimethyl-4-oxobutanoic acid is CC(C)(CC(=O)c1ccc(-c2ccc(NC(=O)c3ccc(Cl)cc3)c(F)c2)cc1)C(=O)O.
What is the InChIKey of 4-[4-[4-[(4-chlorobenzoyl)amino]-3-fluorophenyl]phenyl]-2,2-dimethyl-4-oxobutanoic acid?
The InChIKey is ZMSKAQPJWFTIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFNO4/c1-25(2,24(31)32)14-22(29)16-5-3-15(4-6-16)18-9-12-21(20(27)13-18)28-23(30)17-7-10-19(26)11-8-17/h3-13H,14H2,1-2H3,(H,28,30)(H,31,32).
What are the key properties of 4-[4-[4-[(4-chlorobenzoyl)amino]-3-fluorophenyl]phenyl]-2,2-dimethyl-4-oxobutanoic acid?
4-[4-[4-[(4-chlorobenzoyl)amino]-3-fluorophenyl]phenyl]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 453.90 g/mol, XLogP of 6.08, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[(4-chlorobenzoyl)amino]-3-fluorophenyl]phenyl]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 143314142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).