3-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-propoxyphenyl]-4-methylbenzoic acid

C30H25F4NO4 — CID 90821660

IUPAC3-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-propoxyphenyl]-4-methylbenzoic acid
SMILESCCCOc1ccc(-c2cc(C(=O)O)ccc2C)cc1C(C(=O)c1ccc(C(F)(F)F)cc1F)c1ccc[nH]1
InChIInChI=1S/C30H25F4NO4/c1-3-13-39-26-11-8-18(22-15-19(29(37)38)7-6-17(22)2)14-23(26)27(25-5-4-12-35-25)28(36)21-10-9-20(16-24(21)31)30(32,33)34/h4-12,14-16,27,35H,3,13H2,1-2H3,(H,37,38)
InChIKeyZRDQFBFQUAJHPR-UHFFFAOYSA-N
MW539.53 g/mol
LogP7.65
Rot. Bonds9

About 3-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-propoxyphenyl]-4-methylbenzoic acid

3-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-propoxyphenyl]-4-methylbenzoic acid (PubChem CID 90821660) has the molecular formula C30H25F4NO4 and a molecular weight of 539.53 g/mol. Its IUPAC name is 3-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-propoxyphenyl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-propoxyphenyl]-4-methylbenzoic acid
PubChem CID90821660
Molecular FormulaC30H25F4NO4
Molecular Weight539.53 g/mol
Exact Mass539.17
IUPAC Name3-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-propoxyphenyl]-4-methylbenzoic acid
SMILESCCCOc1ccc(-c2cc(C(=O)O)ccc2C)cc1C(C(=O)c1ccc(C(F)(F)F)cc1F)c1ccc[nH]1
InChIInChI=1S/C30H25F4NO4/c1-3-13-39-26-11-8-18(22-15-19(29(37)38)7-6-17(22)2)14-23(26)27(25-5-4-12-35-25)28(36)21-10-9-20(16-24(21)31)30(32,33)34/h4-12,14-16,27,35H,3,13H2,1-2H3,(H,37,38)
InChIKeyZRDQFBFQUAJHPR-UHFFFAOYSA-N
XLogP7.65
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.53
LogP ≤ 57.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-propoxyphenyl]-4-methylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[4-Butoxy-3-[[[2-fluoranyl-4-(trifluoromethyl)phenyl]carbonylamino]methyl]phenyl]-4,6-dimethyl-pyridine-3-carboxylic acid
CID 52948223
3-[2-(4-Carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]propanoic acid
CID 44623948
4-[1-(3-Fluoro-4-hydroxyphenyl)-3-(4-methoxyphenyl)pyrrol-2-yl]-3-methylbenzamide
CID 46179654
4-[1-(3,5-Difluoro-4-hydroxyphenyl)-3-(4-methoxyphenyl)pyrrol-2-yl]-3-methylbenzamide
CID 46179656
5-(4-Butoxy-3-((2-fluoro-4-(trifluoromethyl)benzamido)methyl)phenyl)picolinic acid
CID 46879905
(2R)-2-benzyl-3-[4-propoxy-3-[[(4-pyridin-2-ylbenzoyl)amino]methyl]phenyl]propanoic acid
CID 71584601
3-[2-(4-Carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]-3-phenylpropanoic acid
CID 46179279
3-[2-(4-Carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]-2-methylpropanoic acid
CID 46179376
3-[2-(4-Carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]-2,2-difluoropropanoic acid
CID 46179472
4-[2-(4-Carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]-2-fluorobenzoic acid
CID 46179567
4,6-difluoro-5-[4-[2-(oxolan-2-yl)ethoxy]phenyl]-1H-indole-3-carboxylic acid
CID 90421797
4,6-difluoro-5-[4-[2-(oxolan-3-yl)ethoxy]phenyl]-1H-indole-3-carboxylic acid
CID 90421807

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-propoxyphenyl]-4-methylbenzoic acid?
The IUPAC name of 3-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-propoxyphenyl]-4-methylbenzoic acid (CID 90821660) is 3-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-propoxyphenyl]-4-methylbenzoic acid.
What is the SMILES notation for 3-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-propoxyphenyl]-4-methylbenzoic acid?
The canonical SMILES for 3-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-propoxyphenyl]-4-methylbenzoic acid is CCCOc1ccc(-c2cc(C(=O)O)ccc2C)cc1C(C(=O)c1ccc(C(F)(F)F)cc1F)c1ccc[nH]1.
What is the InChIKey of 3-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-propoxyphenyl]-4-methylbenzoic acid?
The InChIKey is ZRDQFBFQUAJHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F4NO4/c1-3-13-39-26-11-8-18(22-15-19(29(37)38)7-6-17(22)2)14-23(26)27(25-5-4-12-35-25)28(36)21-10-9-20(16-24(21)31)30(32,33)34/h4-12,14-16,27,35H,3,13H2,1-2H3,(H,37,38).
What are the key properties of 3-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-propoxyphenyl]-4-methylbenzoic acid?
3-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-propoxyphenyl]-4-methylbenzoic acid has a molecular weight of 539.53 g/mol, XLogP of 7.65, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-propoxyphenyl]-4-methylbenzoic acid is sourced from PubChem (CID 90821660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).