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

C24H24BrNO3 — CID 11213683

IUPAC3-[2-[5-bromo-2-(cyclopentylmethoxy)phenyl]-5-methylpyrrol-1-yl]benzoic acid
SMILESCc1ccc(-c2cc(Br)ccc2OCC2CCCC2)n1-c1cccc(C(=O)O)c1
InChIInChI=1S/C24H24BrNO3/c1-16-9-11-22(26(16)20-8-4-7-18(13-20)24(27)28)21-14-19(25)10-12-23(21)29-15-17-5-2-3-6-17/h4,7-14,17H,2-3,5-6,15H2,1H3,(H,27,28)
InChIKeyLIHLNDBVRQADHW-UHFFFAOYSA-N
MW454.36 g/mol
LogP6.48
Rot. Bonds6

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

3-[2-[5-bromo-2-(cyclopentylmethoxy)phenyl]-5-methylpyrrol-1-yl]benzoic acid (PubChem CID 11213683) has the molecular formula C24H24BrNO3 and a molecular weight of 454.36 g/mol. Its IUPAC name is 3-[2-[5-bromo-2-(cyclopentylmethoxy)phenyl]-5-methylpyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-[5-bromo-2-(cyclopentylmethoxy)phenyl]-5-methylpyrrol-1-yl]benzoic acid
PubChem CID11213683
Molecular FormulaC24H24BrNO3
Molecular Weight454.36 g/mol
Exact Mass453.09
IUPAC Name3-[2-[5-bromo-2-(cyclopentylmethoxy)phenyl]-5-methylpyrrol-1-yl]benzoic acid
SMILESCc1ccc(-c2cc(Br)ccc2OCC2CCCC2)n1-c1cccc(C(=O)O)c1
InChIInChI=1S/C24H24BrNO3/c1-16-9-11-22(26(16)20-8-4-7-18(13-20)24(27)28)21-14-19(25)10-12-23(21)29-15-17-5-2-3-6-17/h4,7-14,17H,2-3,5-6,15H2,1H3,(H,27,28)
InChIKeyLIHLNDBVRQADHW-UHFFFAOYSA-N
XLogP6.48
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.36
LogP ≤ 56.48
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-(cyclopentylmethoxy)phenyl]-5-methylpyrrol-1-yl]benzoic acid?
The IUPAC name of 3-[2-[5-bromo-2-(cyclopentylmethoxy)phenyl]-5-methylpyrrol-1-yl]benzoic acid (CID 11213683) is 3-[2-[5-bromo-2-(cyclopentylmethoxy)phenyl]-5-methylpyrrol-1-yl]benzoic acid.
What is the SMILES notation for 3-[2-[5-bromo-2-(cyclopentylmethoxy)phenyl]-5-methylpyrrol-1-yl]benzoic acid?
The canonical SMILES for 3-[2-[5-bromo-2-(cyclopentylmethoxy)phenyl]-5-methylpyrrol-1-yl]benzoic acid is Cc1ccc(-c2cc(Br)ccc2OCC2CCCC2)n1-c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-[5-bromo-2-(cyclopentylmethoxy)phenyl]-5-methylpyrrol-1-yl]benzoic acid?
The InChIKey is LIHLNDBVRQADHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrNO3/c1-16-9-11-22(26(16)20-8-4-7-18(13-20)24(27)28)21-14-19(25)10-12-23(21)29-15-17-5-2-3-6-17/h4,7-14,17H,2-3,5-6,15H2,1H3,(H,27,28).
What are the key properties of 3-[2-[5-bromo-2-(cyclopentylmethoxy)phenyl]-5-methylpyrrol-1-yl]benzoic acid?
3-[2-[5-bromo-2-(cyclopentylmethoxy)phenyl]-5-methylpyrrol-1-yl]benzoic acid has a molecular weight of 454.36 g/mol, XLogP of 6.48, 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-(cyclopentylmethoxy)phenyl]-5-methylpyrrol-1-yl]benzoic acid is sourced from PubChem (CID 11213683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).