5-[2-(5-chloro-2-phenylmethoxyphenyl)cyclopenten-1-yl]-2-fluorobenzoic acid

C25H20ClFO3 — CID 21112963

IUPAC5-[2-(5-chloro-2-phenylmethoxyphenyl)cyclopenten-1-yl]-2-fluorobenzoic acid
SMILESO=C(O)c1cc(C2=C(c3cc(Cl)ccc3OCc3ccccc3)CCC2)ccc1F
InChIInChI=1S/C25H20ClFO3/c26-18-10-12-24(30-15-16-5-2-1-3-6-16)21(14-18)20-8-4-7-19(20)17-9-11-23(27)22(13-17)25(28)29/h1-3,5-6,9-14H,4,7-8,15H2,(H,28,29)
InChIKeyQEFJDEWLIJJCER-UHFFFAOYSA-N
MW422.88 g/mol
LogP6.85
Rot. Bonds6

About 5-[2-(5-chloro-2-phenylmethoxyphenyl)cyclopenten-1-yl]-2-fluorobenzoic acid

5-[2-(5-chloro-2-phenylmethoxyphenyl)cyclopenten-1-yl]-2-fluorobenzoic acid (PubChem CID 21112963) has the molecular formula C25H20ClFO3 and a molecular weight of 422.88 g/mol. Its IUPAC name is 5-[2-(5-chloro-2-phenylmethoxyphenyl)cyclopenten-1-yl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[2-(5-chloro-2-phenylmethoxyphenyl)cyclopenten-1-yl]-2-fluorobenzoic acid
PubChem CID21112963
Molecular FormulaC25H20ClFO3
Molecular Weight422.88 g/mol
Exact Mass422.11
IUPAC Name5-[2-(5-chloro-2-phenylmethoxyphenyl)cyclopenten-1-yl]-2-fluorobenzoic acid
SMILESO=C(O)c1cc(C2=C(c3cc(Cl)ccc3OCc3ccccc3)CCC2)ccc1F
InChIInChI=1S/C25H20ClFO3/c26-18-10-12-24(30-15-16-5-2-1-3-6-16)21(14-18)20-8-4-7-19(20)17-9-11-23(27)22(13-17)25(28)29/h1-3,5-6,9-14H,4,7-8,15H2,(H,28,29)
InChIKeyQEFJDEWLIJJCER-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'}

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Related Compounds

2-[2-(5-chloro-2-phenylmethoxyphenyl)cyclopenten-1-yl]pyridine
CID 70971545
3-[[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]methyl]benzoic acid
CID 90751599
3-acetamido-5-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid
CID 21112841
4-chloro-2-(4-phenylmethoxyphenyl)benzoic acid
CID 53228734
sodium 6-[2-(5-chloro-2-phenylmethoxyphenyl)cyclohexen-1-yl]pyridine-2-carboxylate
CID 59808916
5-[2-[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyridine-3-carboxylic acid
CID 10217107
2-fluoro-4-(2-phenylmethoxyphenyl)benzoic acid
CID 53228660
2-fluoro-4-(3-fluoro-4-phenylmethoxyphenyl)benzoic acid
CID 72704684
2-[2-[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyridine
CID 91031962
2-phenylmethoxy-5-(3,4,5-trifluorophenyl)benzoic acid
CID 172650688
5-(4-fluorophenyl)-2-phenylmethoxybenzoic acid
CID 154202317
6-[2-[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyridine-2-carboxylic acid;(4-chlorophenyl)methyl 6-[2-[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyridine-2-carboxylate
CID 162114702

Frequently Asked Questions

What is the IUPAC name of 5-[2-(5-chloro-2-phenylmethoxyphenyl)cyclopenten-1-yl]-2-fluorobenzoic acid?
The IUPAC name of 5-[2-(5-chloro-2-phenylmethoxyphenyl)cyclopenten-1-yl]-2-fluorobenzoic acid (CID 21112963) is 5-[2-(5-chloro-2-phenylmethoxyphenyl)cyclopenten-1-yl]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[2-(5-chloro-2-phenylmethoxyphenyl)cyclopenten-1-yl]-2-fluorobenzoic acid?
The canonical SMILES for 5-[2-(5-chloro-2-phenylmethoxyphenyl)cyclopenten-1-yl]-2-fluorobenzoic acid is O=C(O)c1cc(C2=C(c3cc(Cl)ccc3OCc3ccccc3)CCC2)ccc1F.
What is the InChIKey of 5-[2-(5-chloro-2-phenylmethoxyphenyl)cyclopenten-1-yl]-2-fluorobenzoic acid?
The InChIKey is QEFJDEWLIJJCER-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClFO3/c26-18-10-12-24(30-15-16-5-2-1-3-6-16)21(14-18)20-8-4-7-19(20)17-9-11-23(27)22(13-17)25(28)29/h1-3,5-6,9-14H,4,7-8,15H2,(H,28,29).
What are the key properties of 5-[2-(5-chloro-2-phenylmethoxyphenyl)cyclopenten-1-yl]-2-fluorobenzoic acid?
5-[2-(5-chloro-2-phenylmethoxyphenyl)cyclopenten-1-yl]-2-fluorobenzoic 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 5-[2-(5-chloro-2-phenylmethoxyphenyl)cyclopenten-1-yl]-2-fluorobenzoic acid is sourced from PubChem (CID 21112963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).