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

C25H16ClF4NO3 — CID 11294771

IUPAC3-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-5-(trifluoromethyl)pyrrol-1-yl]benzoic acid
SMILESO=C(O)c1cccc(-n2c(-c3cc(Cl)ccc3OCc3ccc(F)cc3)ccc2C(F)(F)F)c1
InChIInChI=1S/C25H16ClF4NO3/c26-17-6-10-22(34-14-15-4-7-18(27)8-5-15)20(13-17)21-9-11-23(25(28,29)30)31(21)19-3-1-2-16(12-19)24(32)33/h1-13H,14H2,(H,32,33)
InChIKeyICHVAUAKAIUONA-UHFFFAOYSA-N
MW489.85 g/mol
LogP7.23
Rot. Bonds6

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

3-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-5-(trifluoromethyl)pyrrol-1-yl]benzoic acid (PubChem CID 11294771) has the molecular formula C25H16ClF4NO3 and a molecular weight of 489.85 g/mol. Its IUPAC name is 3-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-5-(trifluoromethyl)pyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-5-(trifluoromethyl)pyrrol-1-yl]benzoic acid
PubChem CID11294771
Molecular FormulaC25H16ClF4NO3
Molecular Weight489.85 g/mol
Exact Mass489.08
IUPAC Name3-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-5-(trifluoromethyl)pyrrol-1-yl]benzoic acid
SMILESO=C(O)c1cccc(-n2c(-c3cc(Cl)ccc3OCc3ccc(F)cc3)ccc2C(F)(F)F)c1
InChIInChI=1S/C25H16ClF4NO3/c26-17-6-10-22(34-14-15-4-7-18(27)8-5-15)20(13-17)21-9-11-23(25(28,29)30)31(21)19-3-1-2-16(12-19)24(32)33/h1-13H,14H2,(H,32,33)
InChIKeyICHVAUAKAIUONA-UHFFFAOYSA-N
XLogP7.23
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.85
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-5-(trifluoromethyl)pyrrol-1-yl]benzoic acid?
The IUPAC name of 3-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-5-(trifluoromethyl)pyrrol-1-yl]benzoic acid (CID 11294771) is 3-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-5-(trifluoromethyl)pyrrol-1-yl]benzoic acid.
What is the SMILES notation for 3-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-5-(trifluoromethyl)pyrrol-1-yl]benzoic acid?
The canonical SMILES for 3-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-5-(trifluoromethyl)pyrrol-1-yl]benzoic acid is O=C(O)c1cccc(-n2c(-c3cc(Cl)ccc3OCc3ccc(F)cc3)ccc2C(F)(F)F)c1.
What is the InChIKey of 3-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-5-(trifluoromethyl)pyrrol-1-yl]benzoic acid?
The InChIKey is ICHVAUAKAIUONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClF4NO3/c26-17-6-10-22(34-14-15-4-7-18(27)8-5-15)20(13-17)21-9-11-23(25(28,29)30)31(21)19-3-1-2-16(12-19)24(32)33/h1-13H,14H2,(H,32,33).
What are the key properties of 3-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-5-(trifluoromethyl)pyrrol-1-yl]benzoic acid?
3-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-5-(trifluoromethyl)pyrrol-1-yl]benzoic acid has a molecular weight of 489.85 g/mol, XLogP of 7.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-5-(trifluoromethyl)pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 11294771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).