5-[4-ethoxy-3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]phenyl]-2-methylbenzoic acid

C29H23F4NO4 — CID 91157472

IUPAC5-[4-ethoxy-3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]phenyl]-2-methylbenzoic acid
SMILESCCOc1ccc(-c2ccc(C)c(C(=O)O)c2)cc1C(C(=O)c1ccc(C(F)(F)F)cc1F)c1ccc[nH]1
InChIInChI=1S/C29H23F4NO4/c1-3-38-25-11-8-18(17-7-6-16(2)21(13-17)28(36)37)14-22(25)26(24-5-4-12-34-24)27(35)20-10-9-19(15-23(20)30)29(31,32)33/h4-15,26,34H,3H2,1-2H3,(H,36,37)
InChIKeySWSQIMHEYYTJQM-UHFFFAOYSA-N
MW525.50 g/mol
LogP7.26
Rot. Bonds8

About 5-[4-ethoxy-3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]phenyl]-2-methylbenzoic acid

5-[4-ethoxy-3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]phenyl]-2-methylbenzoic acid (PubChem CID 91157472) has the molecular formula C29H23F4NO4 and a molecular weight of 525.50 g/mol. Its IUPAC name is 5-[4-ethoxy-3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]phenyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[4-ethoxy-3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]phenyl]-2-methylbenzoic acid
PubChem CID91157472
Molecular FormulaC29H23F4NO4
Molecular Weight525.50 g/mol
Exact Mass525.16
IUPAC Name5-[4-ethoxy-3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]phenyl]-2-methylbenzoic acid
SMILESCCOc1ccc(-c2ccc(C)c(C(=O)O)c2)cc1C(C(=O)c1ccc(C(F)(F)F)cc1F)c1ccc[nH]1
InChIInChI=1S/C29H23F4NO4/c1-3-38-25-11-8-18(17-7-6-16(2)21(13-17)28(36)37)14-22(25)26(24-5-4-12-34-24)27(35)20-10-9-19(15-23(20)30)29(31,32)33/h4-15,26,34H,3H2,1-2H3,(H,36,37)
InChIKeySWSQIMHEYYTJQM-UHFFFAOYSA-N
XLogP7.26
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.50
LogP ≤ 57.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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 5-[4-ethoxy-3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]phenyl]-2-methylbenzoic acid?
The IUPAC name of 5-[4-ethoxy-3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]phenyl]-2-methylbenzoic acid (CID 91157472) is 5-[4-ethoxy-3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]phenyl]-2-methylbenzoic acid.
What is the SMILES notation for 5-[4-ethoxy-3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]phenyl]-2-methylbenzoic acid?
The canonical SMILES for 5-[4-ethoxy-3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]phenyl]-2-methylbenzoic acid is CCOc1ccc(-c2ccc(C)c(C(=O)O)c2)cc1C(C(=O)c1ccc(C(F)(F)F)cc1F)c1ccc[nH]1.
What is the InChIKey of 5-[4-ethoxy-3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]phenyl]-2-methylbenzoic acid?
The InChIKey is SWSQIMHEYYTJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F4NO4/c1-3-38-25-11-8-18(17-7-6-16(2)21(13-17)28(36)37)14-22(25)26(24-5-4-12-34-24)27(35)20-10-9-19(15-23(20)30)29(31,32)33/h4-15,26,34H,3H2,1-2H3,(H,36,37).
What are the key properties of 5-[4-ethoxy-3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]phenyl]-2-methylbenzoic acid?
5-[4-ethoxy-3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]phenyl]-2-methylbenzoic acid has a molecular weight of 525.50 g/mol, XLogP of 7.26, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-ethoxy-3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]phenyl]-2-methylbenzoic acid is sourced from PubChem (CID 91157472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).