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

C25H19BrFNO3 — CID 10480281

IUPAC3-[2-[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid
SMILESCc1ccc(-c2cc(Br)ccc2OCc2ccccc2F)n1-c1cccc(C(=O)O)c1
InChIInChI=1S/C25H19BrFNO3/c1-16-9-11-23(28(16)20-7-4-6-17(13-20)25(29)30)21-14-19(26)10-12-24(21)31-15-18-5-2-3-8-22(18)27/h2-14H,15H2,1H3,(H,29,30)
InChIKeySDKMTPJANDIRSE-UHFFFAOYSA-N
MW480.33 g/mol
LogP6.63
Rot. Bonds6

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

3-[2-[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid (PubChem CID 10480281) has the molecular formula C25H19BrFNO3 and a molecular weight of 480.33 g/mol. Its IUPAC name is 3-[2-[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid
PubChem CID10480281
Molecular FormulaC25H19BrFNO3
Molecular Weight480.33 g/mol
Exact Mass479.05
IUPAC Name3-[2-[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid
SMILESCc1ccc(-c2cc(Br)ccc2OCc2ccccc2F)n1-c1cccc(C(=O)O)c1
InChIInChI=1S/C25H19BrFNO3/c1-16-9-11-23(28(16)20-7-4-6-17(13-20)25(29)30)21-14-19(26)10-12-24(21)31-15-18-5-2-3-8-22(18)27/h2-14H,15H2,1H3,(H,29,30)
InChIKeySDKMTPJANDIRSE-UHFFFAOYSA-N
XLogP6.63
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.33
LogP ≤ 56.63
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-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid?
The IUPAC name of 3-[2-[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid (CID 10480281) is 3-[2-[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid.
What is the SMILES notation for 3-[2-[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid?
The canonical SMILES for 3-[2-[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid is Cc1ccc(-c2cc(Br)ccc2OCc2ccccc2F)n1-c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid?
The InChIKey is SDKMTPJANDIRSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19BrFNO3/c1-16-9-11-23(28(16)20-7-4-6-17(13-20)25(29)30)21-14-19(26)10-12-24(21)31-15-18-5-2-3-8-22(18)27/h2-14H,15H2,1H3,(H,29,30).
What are the key properties of 3-[2-[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid?
3-[2-[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid has a molecular weight of 480.33 g/mol, XLogP of 6.63, 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-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid is sourced from PubChem (CID 10480281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).