3-[2-[2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid

C25H20ClFO3 — CID 10216528

IUPAC3-[2-[2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid
SMILESO=C(O)c1cccc(C2=C(c3ccccc3OCc3ccc(Cl)cc3F)CCC2)c1
InChIInChI=1S/C25H20ClFO3/c26-19-12-11-18(23(27)14-19)15-30-24-10-2-1-7-22(24)21-9-4-8-20(21)16-5-3-6-17(13-16)25(28)29/h1-3,5-7,10-14H,4,8-9,15H2,(H,28,29)
InChIKeyBHDXKCMVCKNNED-UHFFFAOYSA-N
MW422.88 g/mol
LogP6.85
Rot. Bonds6

About 3-[2-[2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid

3-[2-[2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid (PubChem CID 10216528) has the molecular formula C25H20ClFO3 and a molecular weight of 422.88 g/mol. Its IUPAC name is 3-[2-[2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-[2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid
PubChem CID10216528
Molecular FormulaC25H20ClFO3
Molecular Weight422.88 g/mol
Exact Mass422.11
IUPAC Name3-[2-[2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid
SMILESO=C(O)c1cccc(C2=C(c3ccccc3OCc3ccc(Cl)cc3F)CCC2)c1
InChIInChI=1S/C25H20ClFO3/c26-19-12-11-18(23(27)14-19)15-30-24-10-2-1-7-22(24)21-9-4-8-20(21)16-5-3-6-17(13-16)25(28)29/h1-3,5-7,10-14H,4,8-9,15H2,(H,28,29)
InChIKeyBHDXKCMVCKNNED-UHFFFAOYSA-N
XLogP6.85
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.88
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[2-[2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid?
The IUPAC name of 3-[2-[2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid (CID 10216528) is 3-[2-[2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid.
What is the SMILES notation for 3-[2-[2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid?
The canonical SMILES for 3-[2-[2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid is O=C(O)c1cccc(C2=C(c3ccccc3OCc3ccc(Cl)cc3F)CCC2)c1.
What is the InChIKey of 3-[2-[2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid?
The InChIKey is BHDXKCMVCKNNED-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClFO3/c26-19-12-11-18(23(27)14-19)15-30-24-10-2-1-7-22(24)21-9-4-8-20(21)16-5-3-6-17(13-16)25(28)29/h1-3,5-7,10-14H,4,8-9,15H2,(H,28,29).
What are the key properties of 3-[2-[2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid?
3-[2-[2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid has a molecular weight of 422.88 g/mol, XLogP of 6.85, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid is sourced from PubChem (CID 10216528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).