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

C25H22O3 — CID 10215735

IUPAC3-[2-(2-phenylmethoxyphenyl)cyclopenten-1-yl]benzoic acid
SMILESO=C(O)c1cccc(C2=C(c3ccccc3OCc3ccccc3)CCC2)c1
InChIInChI=1S/C25H22O3/c26-25(27)20-11-6-10-19(16-20)21-13-7-14-22(21)23-12-4-5-15-24(23)28-17-18-8-2-1-3-9-18/h1-6,8-12,15-16H,7,13-14,17H2,(H,26,27)
InChIKeyNEORUQGSXSELGQ-UHFFFAOYSA-N
MW370.45 g/mol
LogP6.06
Rot. Bonds6

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

3-[2-(2-phenylmethoxyphenyl)cyclopenten-1-yl]benzoic acid (PubChem CID 10215735) has the molecular formula C25H22O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is 3-[2-(2-phenylmethoxyphenyl)cyclopenten-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-(2-phenylmethoxyphenyl)cyclopenten-1-yl]benzoic acid
PubChem CID10215735
Molecular FormulaC25H22O3
Molecular Weight370.45 g/mol
Exact Mass370.16
IUPAC Name3-[2-(2-phenylmethoxyphenyl)cyclopenten-1-yl]benzoic acid
SMILESO=C(O)c1cccc(C2=C(c3ccccc3OCc3ccccc3)CCC2)c1
InChIInChI=1S/C25H22O3/c26-25(27)20-11-6-10-19(16-20)21-13-7-14-22(21)23-12-4-5-15-24(23)28-17-18-8-2-1-3-9-18/h1-6,8-12,15-16H,7,13-14,17H2,(H,26,27)
InChIKeyNEORUQGSXSELGQ-UHFFFAOYSA-N
XLogP6.06
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.45
LogP ≤ 56.06
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-(2-phenylmethoxyphenyl)cyclopenten-1-yl]benzoic acid?
The IUPAC name of 3-[2-(2-phenylmethoxyphenyl)cyclopenten-1-yl]benzoic acid (CID 10215735) is 3-[2-(2-phenylmethoxyphenyl)cyclopenten-1-yl]benzoic acid.
What is the SMILES notation for 3-[2-(2-phenylmethoxyphenyl)cyclopenten-1-yl]benzoic acid?
The canonical SMILES for 3-[2-(2-phenylmethoxyphenyl)cyclopenten-1-yl]benzoic acid is O=C(O)c1cccc(C2=C(c3ccccc3OCc3ccccc3)CCC2)c1.
What is the InChIKey of 3-[2-(2-phenylmethoxyphenyl)cyclopenten-1-yl]benzoic acid?
The InChIKey is NEORUQGSXSELGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22O3/c26-25(27)20-11-6-10-19(16-20)21-13-7-14-22(21)23-12-4-5-15-24(23)28-17-18-8-2-1-3-9-18/h1-6,8-12,15-16H,7,13-14,17H2,(H,26,27).
What are the key properties of 3-[2-(2-phenylmethoxyphenyl)cyclopenten-1-yl]benzoic acid?
3-[2-(2-phenylmethoxyphenyl)cyclopenten-1-yl]benzoic acid has a molecular weight of 370.45 g/mol, XLogP of 6.06, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-phenylmethoxyphenyl)cyclopenten-1-yl]benzoic acid is sourced from PubChem (CID 10215735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).