3-[2-[2-[(2-chloro-4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methylpyrrol-1-yl]benzoic acid

C26H18ClF4NO3 — CID 10255541

IUPAC3-[2-[2-[(2-chloro-4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methylpyrrol-1-yl]benzoic acid
SMILESCc1ccc(-c2cc(C(F)(F)F)ccc2OCc2ccc(F)cc2Cl)n1-c1cccc(C(=O)O)c1
InChIInChI=1S/C26H18ClF4NO3/c1-15-5-9-23(32(15)20-4-2-3-16(11-20)25(33)34)21-12-18(26(29,30)31)7-10-24(21)35-14-17-6-8-19(28)13-22(17)27/h2-13H,14H2,1H3,(H,33,34)
InChIKeyVKJRJZKAUOZNLM-UHFFFAOYSA-N
MW503.88 g/mol
LogP7.54
Rot. Bonds6

About 3-[2-[2-[(2-chloro-4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methylpyrrol-1-yl]benzoic acid

3-[2-[2-[(2-chloro-4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methylpyrrol-1-yl]benzoic acid (PubChem CID 10255541) has the molecular formula C26H18ClF4NO3 and a molecular weight of 503.88 g/mol. Its IUPAC name is 3-[2-[2-[(2-chloro-4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methylpyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-[2-[(2-chloro-4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methylpyrrol-1-yl]benzoic acid
PubChem CID10255541
Molecular FormulaC26H18ClF4NO3
Molecular Weight503.88 g/mol
Exact Mass503.09
IUPAC Name3-[2-[2-[(2-chloro-4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methylpyrrol-1-yl]benzoic acid
SMILESCc1ccc(-c2cc(C(F)(F)F)ccc2OCc2ccc(F)cc2Cl)n1-c1cccc(C(=O)O)c1
InChIInChI=1S/C26H18ClF4NO3/c1-15-5-9-23(32(15)20-4-2-3-16(11-20)25(33)34)21-12-18(26(29,30)31)7-10-24(21)35-14-17-6-8-19(28)13-22(17)27/h2-13H,14H2,1H3,(H,33,34)
InChIKeyVKJRJZKAUOZNLM-UHFFFAOYSA-N
XLogP7.54
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.88
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

Analyze 3-[2-[2-[(2-chloro-4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methylpyrrol-1-yl]benzoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[(2-chloro-4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methylpyrrol-1-yl]benzoic acid?
The IUPAC name of 3-[2-[2-[(2-chloro-4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methylpyrrol-1-yl]benzoic acid (CID 10255541) is 3-[2-[2-[(2-chloro-4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methylpyrrol-1-yl]benzoic acid.
What is the SMILES notation for 3-[2-[2-[(2-chloro-4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methylpyrrol-1-yl]benzoic acid?
The canonical SMILES for 3-[2-[2-[(2-chloro-4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methylpyrrol-1-yl]benzoic acid is Cc1ccc(-c2cc(C(F)(F)F)ccc2OCc2ccc(F)cc2Cl)n1-c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-[2-[(2-chloro-4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methylpyrrol-1-yl]benzoic acid?
The InChIKey is VKJRJZKAUOZNLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClF4NO3/c1-15-5-9-23(32(15)20-4-2-3-16(11-20)25(33)34)21-12-18(26(29,30)31)7-10-24(21)35-14-17-6-8-19(28)13-22(17)27/h2-13H,14H2,1H3,(H,33,34).
What are the key properties of 3-[2-[2-[(2-chloro-4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methylpyrrol-1-yl]benzoic acid?
3-[2-[2-[(2-chloro-4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methylpyrrol-1-yl]benzoic acid has a molecular weight of 503.88 g/mol, XLogP of 7.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[(2-chloro-4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methylpyrrol-1-yl]benzoic acid is sourced from PubChem (CID 10255541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).