4-chloro-3-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-methoxyphenyl]benzoic acid

C27H18ClF4NO4 — CID 91532539

IUPAC4-chloro-3-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-methoxyphenyl]benzoic acid
SMILESCOc1ccc(-c2cc(C(=O)O)ccc2Cl)cc1C(C(=O)c1ccc(C(F)(F)F)cc1F)c1ccc[nH]1
InChIInChI=1S/C27H18ClF4NO4/c1-37-23-9-5-14(18-12-15(26(35)36)4-8-20(18)28)11-19(23)24(22-3-2-10-33-22)25(34)17-7-6-16(13-21(17)29)27(30,31)32/h2-13,24,33H,1H3,(H,35,36)
InChIKeyIVUVOIGXOSYIES-UHFFFAOYSA-N
MW531.89 g/mol
LogP7.21
Rot. Bonds7

About 4-chloro-3-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-methoxyphenyl]benzoic acid

4-chloro-3-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-methoxyphenyl]benzoic acid (PubChem CID 91532539) has the molecular formula C27H18ClF4NO4 and a molecular weight of 531.89 g/mol. Its IUPAC name is 4-chloro-3-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-methoxyphenyl]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-methoxyphenyl]benzoic acid
PubChem CID91532539
Molecular FormulaC27H18ClF4NO4
Molecular Weight531.89 g/mol
Exact Mass531.09
IUPAC Name4-chloro-3-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-methoxyphenyl]benzoic acid
SMILESCOc1ccc(-c2cc(C(=O)O)ccc2Cl)cc1C(C(=O)c1ccc(C(F)(F)F)cc1F)c1ccc[nH]1
InChIInChI=1S/C27H18ClF4NO4/c1-37-23-9-5-14(18-12-15(26(35)36)4-8-20(18)28)11-19(23)24(22-3-2-10-33-22)25(34)17-7-6-16(13-21(17)29)27(30,31)32/h2-13,24,33H,1H3,(H,35,36)
InChIKeyIVUVOIGXOSYIES-UHFFFAOYSA-N
XLogP7.21
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.89
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-((1R,2S)-1-(5-chloro-7-fluoro-1H-indol-3-yl)-1-(4-(trifluoromethoxy)phenyl)-pentan-2-yl)benzamido)propanoic acid
CID 91755011
6-Chloro-5-(4-methoxy-phenyl)-1H-indole-3-carboxylic acid
CID 71765801
6-chloro-5-(2-fluoro-4-methoxyphenyl)-1H-indole-3-carboxylic acid
CID 86698676
6-chloro-5-(4-(2-hydroxypropan-2-yl)-3-methoxyphenyl)-1H-indole-3-carboxylic acid
CID 86698702
4-{4-[2-(2-Chloro-4-methoxy-phenyl)-1-hydroxy-1-trifluoromethyl-propyl]-pyridin-2-yl}-benzoic acid ethyl ester
CID 57421271
4-[4-[3-(2-Chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]pyridin-2-yl]benzoic acid
CID 57421272
5-[4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid
CID 58167796
5-[4-[4-[3-[4-chloro-3-(1,1-difluoroethyl)phenyl]-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid
CID 58167838
methyl 5-[4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate
CID 58167913
4-[4-[3-(2-Chloro-4-methoxyphenyl)-1,1,1-trifluoro-4-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid
CID 68730799
Ethyl 4-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-4-hydroxybutan-2-yl]-2-pyridinyl]benzoate
CID 68731832
4-[4-[2-(2-Chloro-4-methoxyphenyl)-4,4,4-trifluoro-3-hydroxybutyl]-2-pyridinyl]benzoic acid
CID 68734271

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-methoxyphenyl]benzoic acid?
The IUPAC name of 4-chloro-3-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-methoxyphenyl]benzoic acid (CID 91532539) is 4-chloro-3-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-methoxyphenyl]benzoic acid.
What is the SMILES notation for 4-chloro-3-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-methoxyphenyl]benzoic acid?
The canonical SMILES for 4-chloro-3-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-methoxyphenyl]benzoic acid is COc1ccc(-c2cc(C(=O)O)ccc2Cl)cc1C(C(=O)c1ccc(C(F)(F)F)cc1F)c1ccc[nH]1.
What is the InChIKey of 4-chloro-3-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-methoxyphenyl]benzoic acid?
The InChIKey is IVUVOIGXOSYIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18ClF4NO4/c1-37-23-9-5-14(18-12-15(26(35)36)4-8-20(18)28)11-19(23)24(22-3-2-10-33-22)25(34)17-7-6-16(13-21(17)29)27(30,31)32/h2-13,24,33H,1H3,(H,35,36).
What are the key properties of 4-chloro-3-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-methoxyphenyl]benzoic acid?
4-chloro-3-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-methoxyphenyl]benzoic acid has a molecular weight of 531.89 g/mol, XLogP of 7.21, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-methoxyphenyl]benzoic acid is sourced from PubChem (CID 91532539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).