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

C26H21ClFNO3 — CID 10095268

IUPAC5-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-methylbenzoic acid
SMILESCc1ccc(-n2c(C)ccc2-c2cc(Cl)ccc2OCc2ccc(F)cc2)cc1C(=O)O
InChIInChI=1S/C26H21ClFNO3/c1-16-3-10-21(14-22(16)26(30)31)29-17(2)4-11-24(29)23-13-19(27)7-12-25(23)32-15-18-5-8-20(28)9-6-18/h3-14H,15H2,1-2H3,(H,30,31)
InChIKeyYNGYDYOYWOAUDY-UHFFFAOYSA-N
MW449.91 g/mol
LogP6.83
Rot. Bonds6

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

5-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-methylbenzoic acid (PubChem CID 10095268) has the molecular formula C26H21ClFNO3 and a molecular weight of 449.91 g/mol. Its IUPAC name is 5-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-methylbenzoic acid
PubChem CID10095268
Molecular FormulaC26H21ClFNO3
Molecular Weight449.91 g/mol
Exact Mass449.12
IUPAC Name5-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-methylbenzoic acid
SMILESCc1ccc(-n2c(C)ccc2-c2cc(Cl)ccc2OCc2ccc(F)cc2)cc1C(=O)O
InChIInChI=1S/C26H21ClFNO3/c1-16-3-10-21(14-22(16)26(30)31)29-17(2)4-11-24(29)23-13-19(27)7-12-25(23)32-15-18-5-8-20(28)9-6-18/h3-14H,15H2,1-2H3,(H,30,31)
InChIKeyYNGYDYOYWOAUDY-UHFFFAOYSA-N
XLogP6.83
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.91
LogP ≤ 56.83
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 5-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-methylbenzoic acid?
The IUPAC name of 5-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-methylbenzoic acid (CID 10095268) is 5-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-methylbenzoic acid.
What is the SMILES notation for 5-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-methylbenzoic acid?
The canonical SMILES for 5-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-methylbenzoic acid is Cc1ccc(-n2c(C)ccc2-c2cc(Cl)ccc2OCc2ccc(F)cc2)cc1C(=O)O.
What is the InChIKey of 5-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-methylbenzoic acid?
The InChIKey is YNGYDYOYWOAUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClFNO3/c1-16-3-10-21(14-22(16)26(30)31)29-17(2)4-11-24(29)23-13-19(27)7-12-25(23)32-15-18-5-8-20(28)9-6-18/h3-14H,15H2,1-2H3,(H,30,31).
What are the key properties of 5-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-methylbenzoic acid?
5-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-methylbenzoic acid has a molecular weight of 449.91 g/mol, XLogP of 6.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-methylbenzoic acid is sourced from PubChem (CID 10095268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).