5-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-fluorobenzoic acid

C25H18BrF2NO3 — CID 10345789

IUPAC5-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-fluorobenzoic acid
SMILESCc1ccc(-c2cc(Br)ccc2OCc2ccc(F)cc2)n1-c1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C25H18BrF2NO3/c1-15-2-10-23(29(15)19-8-9-22(28)20(13-19)25(30)31)21-12-17(26)5-11-24(21)32-14-16-3-6-18(27)7-4-16/h2-13H,14H2,1H3,(H,30,31)
InChIKeyMPTSXDAANZBELH-UHFFFAOYSA-N
MW498.32 g/mol
LogP6.77
Rot. Bonds6

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

5-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-fluorobenzoic acid (PubChem CID 10345789) has the molecular formula C25H18BrF2NO3 and a molecular weight of 498.32 g/mol. Its IUPAC name is 5-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-fluorobenzoic acid
PubChem CID10345789
Molecular FormulaC25H18BrF2NO3
Molecular Weight498.32 g/mol
Exact Mass497.04
IUPAC Name5-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-fluorobenzoic acid
SMILESCc1ccc(-c2cc(Br)ccc2OCc2ccc(F)cc2)n1-c1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C25H18BrF2NO3/c1-15-2-10-23(29(15)19-8-9-22(28)20(13-19)25(30)31)21-12-17(26)5-11-24(21)32-14-16-3-6-18(27)7-4-16/h2-13H,14H2,1H3,(H,30,31)
InChIKeyMPTSXDAANZBELH-UHFFFAOYSA-N
XLogP6.77
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.32
LogP ≤ 56.77
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-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-fluorobenzoic acid?
The IUPAC name of 5-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-fluorobenzoic acid (CID 10345789) is 5-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-fluorobenzoic acid?
The canonical SMILES for 5-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-fluorobenzoic acid is Cc1ccc(-c2cc(Br)ccc2OCc2ccc(F)cc2)n1-c1ccc(F)c(C(=O)O)c1.
What is the InChIKey of 5-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-fluorobenzoic acid?
The InChIKey is MPTSXDAANZBELH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18BrF2NO3/c1-15-2-10-23(29(15)19-8-9-22(28)20(13-19)25(30)31)21-12-17(26)5-11-24(21)32-14-16-3-6-18(27)7-4-16/h2-13H,14H2,1H3,(H,30,31).
What are the key properties of 5-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-fluorobenzoic acid?
5-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-fluorobenzoic acid has a molecular weight of 498.32 g/mol, XLogP of 6.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-fluorobenzoic acid is sourced from PubChem (CID 10345789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).