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

C27H18F5NO4 — CID 90893703

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

4-fluoro-3-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-methoxyphenyl]benzoic acid (PubChem CID 90893703) has the molecular formula C27H18F5NO4 and a molecular weight of 515.43 g/mol. Its IUPAC name is 4-fluoro-3-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-methoxyphenyl]benzoic acid.

Molecular Properties

• Compound Name: 4-fluoro-3-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-methoxyphenyl]benzoic acid
• PubChem CID: 90893703
• Molecular Formula: C27H18F5NO4
• Molecular Weight: 515.43 g/mol
• Exact Mass: 515.12
• IUPAC Name: 4-fluoro-3-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-methoxyphenyl]benzoic acid
• SMILES: COc1ccc(-c2cc(C(=O)O)ccc2F)cc1C(C(=O)c1ccc(C(F)(F)F)cc1F)c1ccc[nH]1
• InChI: InChI=1S/C27H18F5NO4/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)
• InChIKey: XIEUHSGCAHHUMT-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 79.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.43
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-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-fluoro-3-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-methoxyphenyl]benzoic acid (CID 90893703) is 4-fluoro-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-fluoro-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-fluoro-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)ccc2F)cc1C(C(=O)c1ccc(C(F)(F)F)cc1F)c1ccc[nH]1.

What is the InChIKey of 4-fluoro-3-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-methoxyphenyl]benzoic acid?

The InChIKey is XIEUHSGCAHHUMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F5NO4/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-fluoro-3-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-methoxyphenyl]benzoic acid?

4-fluoro-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 515.43 g/mol, XLogP of 6.70, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-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 90893703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).