3-[2-(5-bromo-2-phenylmethoxyphenyl)cyclopenten-1-yl]benzoic acid

C25H21BrO3 — CID 10195119

IUPAC3-[2-(5-bromo-2-phenylmethoxyphenyl)cyclopenten-1-yl]benzoic acid
SMILESO=C(O)c1cccc(C2=C(c3cc(Br)ccc3OCc3ccccc3)CCC2)c1
InChIInChI=1S/C25H21BrO3/c26-20-12-13-24(29-16-17-6-2-1-3-7-17)23(15-20)22-11-5-10-21(22)18-8-4-9-19(14-18)25(27)28/h1-4,6-9,12-15H,5,10-11,16H2,(H,27,28)
InChIKeyJIEPXQMIQYZMCG-UHFFFAOYSA-N
MW449.34 g/mol
LogP6.82
Rot. Bonds6

About 3-[2-(5-bromo-2-phenylmethoxyphenyl)cyclopenten-1-yl]benzoic acid

3-[2-(5-bromo-2-phenylmethoxyphenyl)cyclopenten-1-yl]benzoic acid (PubChem CID 10195119) has the molecular formula C25H21BrO3 and a molecular weight of 449.34 g/mol. Its IUPAC name is 3-[2-(5-bromo-2-phenylmethoxyphenyl)cyclopenten-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-(5-bromo-2-phenylmethoxyphenyl)cyclopenten-1-yl]benzoic acid
PubChem CID10195119
Molecular FormulaC25H21BrO3
Molecular Weight449.34 g/mol
Exact Mass448.07
IUPAC Name3-[2-(5-bromo-2-phenylmethoxyphenyl)cyclopenten-1-yl]benzoic acid
SMILESO=C(O)c1cccc(C2=C(c3cc(Br)ccc3OCc3ccccc3)CCC2)c1
InChIInChI=1S/C25H21BrO3/c26-20-12-13-24(29-16-17-6-2-1-3-7-17)23(15-20)22-11-5-10-21(22)18-8-4-9-19(14-18)25(27)28/h1-4,6-9,12-15H,5,10-11,16H2,(H,27,28)
InChIKeyJIEPXQMIQYZMCG-UHFFFAOYSA-N
XLogP6.82
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.34
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-bromo-2-phenylmethoxyphenyl)cyclopenten-1-yl]benzoic acid?
The IUPAC name of 3-[2-(5-bromo-2-phenylmethoxyphenyl)cyclopenten-1-yl]benzoic acid (CID 10195119) is 3-[2-(5-bromo-2-phenylmethoxyphenyl)cyclopenten-1-yl]benzoic acid.
What is the SMILES notation for 3-[2-(5-bromo-2-phenylmethoxyphenyl)cyclopenten-1-yl]benzoic acid?
The canonical SMILES for 3-[2-(5-bromo-2-phenylmethoxyphenyl)cyclopenten-1-yl]benzoic acid is O=C(O)c1cccc(C2=C(c3cc(Br)ccc3OCc3ccccc3)CCC2)c1.
What is the InChIKey of 3-[2-(5-bromo-2-phenylmethoxyphenyl)cyclopenten-1-yl]benzoic acid?
The InChIKey is JIEPXQMIQYZMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrO3/c26-20-12-13-24(29-16-17-6-2-1-3-7-17)23(15-20)22-11-5-10-21(22)18-8-4-9-19(14-18)25(27)28/h1-4,6-9,12-15H,5,10-11,16H2,(H,27,28).
What are the key properties of 3-[2-(5-bromo-2-phenylmethoxyphenyl)cyclopenten-1-yl]benzoic acid?
3-[2-(5-bromo-2-phenylmethoxyphenyl)cyclopenten-1-yl]benzoic acid has a molecular weight of 449.34 g/mol, XLogP of 6.82, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-bromo-2-phenylmethoxyphenyl)cyclopenten-1-yl]benzoic acid is sourced from PubChem (CID 10195119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).