3-[2-[5-bromo-2-[(2,6-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid

C25H18BrF2NO3 — CID 10051605

IUPAC3-[2-[5-bromo-2-[(2,6-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid
SMILESCc1ccc(-c2cc(Br)ccc2OCc2c(F)cccc2F)n1-c1cccc(C(=O)O)c1
InChIInChI=1S/C25H18BrF2NO3/c1-15-8-10-23(29(15)18-5-2-4-16(12-18)25(30)31)19-13-17(26)9-11-24(19)32-14-20-21(27)6-3-7-22(20)28/h2-13H,14H2,1H3,(H,30,31)
InChIKeyLMAMMJVHMUTAAF-UHFFFAOYSA-N
MW498.32 g/mol
LogP6.77
Rot. Bonds6

About 3-[2-[5-bromo-2-[(2,6-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid

3-[2-[5-bromo-2-[(2,6-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid (PubChem CID 10051605) has the molecular formula C25H18BrF2NO3 and a molecular weight of 498.32 g/mol. Its IUPAC name is 3-[2-[5-bromo-2-[(2,6-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-[5-bromo-2-[(2,6-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid
PubChem CID10051605
Molecular FormulaC25H18BrF2NO3
Molecular Weight498.32 g/mol
Exact Mass497.04
IUPAC Name3-[2-[5-bromo-2-[(2,6-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid
SMILESCc1ccc(-c2cc(Br)ccc2OCc2c(F)cccc2F)n1-c1cccc(C(=O)O)c1
InChIInChI=1S/C25H18BrF2NO3/c1-15-8-10-23(29(15)18-5-2-4-16(12-18)25(30)31)19-13-17(26)9-11-24(19)32-14-20-21(27)6-3-7-22(20)28/h2-13H,14H2,1H3,(H,30,31)
InChIKeyLMAMMJVHMUTAAF-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 3-[2-[5-bromo-2-[(2,6-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid?
The IUPAC name of 3-[2-[5-bromo-2-[(2,6-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid (CID 10051605) is 3-[2-[5-bromo-2-[(2,6-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid.
What is the SMILES notation for 3-[2-[5-bromo-2-[(2,6-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid?
The canonical SMILES for 3-[2-[5-bromo-2-[(2,6-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid is Cc1ccc(-c2cc(Br)ccc2OCc2c(F)cccc2F)n1-c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-[5-bromo-2-[(2,6-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid?
The InChIKey is LMAMMJVHMUTAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18BrF2NO3/c1-15-8-10-23(29(15)18-5-2-4-16(12-18)25(30)31)19-13-17(26)9-11-24(19)32-14-20-21(27)6-3-7-22(20)28/h2-13H,14H2,1H3,(H,30,31).
What are the key properties of 3-[2-[5-bromo-2-[(2,6-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid?
3-[2-[5-bromo-2-[(2,6-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic 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 3-[2-[5-bromo-2-[(2,6-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid is sourced from PubChem (CID 10051605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).