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

C25H15ClF5NO3 — CID 11398071

IUPAC3-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-(trifluoromethyl)pyrrol-1-yl]benzoic acid
SMILESO=C(O)c1cccc(-n2c(-c3cc(Cl)ccc3OCc3ccc(F)cc3F)ccc2C(F)(F)F)c1
InChIInChI=1S/C25H15ClF5NO3/c26-16-5-8-22(35-13-15-4-6-17(27)12-20(15)28)19(11-16)21-7-9-23(25(29,30)31)32(21)18-3-1-2-14(10-18)24(33)34/h1-12H,13H2,(H,33,34)
InChIKeyKJNMYJDOGAOFGZ-UHFFFAOYSA-N
MW507.84 g/mol
LogP7.37
Rot. Bonds6

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

3-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-(trifluoromethyl)pyrrol-1-yl]benzoic acid (PubChem CID 11398071) has the molecular formula C25H15ClF5NO3 and a molecular weight of 507.84 g/mol. Its IUPAC name is 3-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-(trifluoromethyl)pyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-(trifluoromethyl)pyrrol-1-yl]benzoic acid
PubChem CID11398071
Molecular FormulaC25H15ClF5NO3
Molecular Weight507.84 g/mol
Exact Mass507.07
IUPAC Name3-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-(trifluoromethyl)pyrrol-1-yl]benzoic acid
SMILESO=C(O)c1cccc(-n2c(-c3cc(Cl)ccc3OCc3ccc(F)cc3F)ccc2C(F)(F)F)c1
InChIInChI=1S/C25H15ClF5NO3/c26-16-5-8-22(35-13-15-4-6-17(27)12-20(15)28)19(11-16)21-7-9-23(25(29,30)31)32(21)18-3-1-2-14(10-18)24(33)34/h1-12H,13H2,(H,33,34)
InChIKeyKJNMYJDOGAOFGZ-UHFFFAOYSA-N
XLogP7.37
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.84
LogP ≤ 57.37
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-[(2,4-difluorophenyl)methoxy]phenyl]-5-(trifluoromethyl)pyrrol-1-yl]benzoic acid?
The IUPAC name of 3-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-(trifluoromethyl)pyrrol-1-yl]benzoic acid (CID 11398071) is 3-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-(trifluoromethyl)pyrrol-1-yl]benzoic acid.
What is the SMILES notation for 3-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-(trifluoromethyl)pyrrol-1-yl]benzoic acid?
The canonical SMILES for 3-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-(trifluoromethyl)pyrrol-1-yl]benzoic acid is O=C(O)c1cccc(-n2c(-c3cc(Cl)ccc3OCc3ccc(F)cc3F)ccc2C(F)(F)F)c1.
What is the InChIKey of 3-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-(trifluoromethyl)pyrrol-1-yl]benzoic acid?
The InChIKey is KJNMYJDOGAOFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15ClF5NO3/c26-16-5-8-22(35-13-15-4-6-17(27)12-20(15)28)19(11-16)21-7-9-23(25(29,30)31)32(21)18-3-1-2-14(10-18)24(33)34/h1-12H,13H2,(H,33,34).
What are the key properties of 3-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-(trifluoromethyl)pyrrol-1-yl]benzoic acid?
3-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-(trifluoromethyl)pyrrol-1-yl]benzoic acid has a molecular weight of 507.84 g/mol, XLogP of 7.37, 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-[(2,4-difluorophenyl)methoxy]phenyl]-5-(trifluoromethyl)pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 11398071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).