3-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid

C25H20BrFO3 — CID 10127791

IUPAC3-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid
SMILESO=C(O)c1cccc(C2=C(c3cc(Br)ccc3OCc3ccc(F)cc3)CCC2)c1
InChIInChI=1S/C25H20BrFO3/c26-19-9-12-24(30-15-16-7-10-20(27)11-8-16)23(14-19)22-6-2-5-21(22)17-3-1-4-18(13-17)25(28)29/h1,3-4,7-14H,2,5-6,15H2,(H,28,29)
InChIKeyMORZRGQFHFKBML-UHFFFAOYSA-N
MW467.33 g/mol
LogP6.96
Rot. Bonds6

About 3-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid

3-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid (PubChem CID 10127791) has the molecular formula C25H20BrFO3 and a molecular weight of 467.33 g/mol. Its IUPAC name is 3-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid
PubChem CID10127791
Molecular FormulaC25H20BrFO3
Molecular Weight467.33 g/mol
Exact Mass466.06
IUPAC Name3-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid
SMILESO=C(O)c1cccc(C2=C(c3cc(Br)ccc3OCc3ccc(F)cc3)CCC2)c1
InChIInChI=1S/C25H20BrFO3/c26-19-9-12-24(30-15-16-7-10-20(27)11-8-16)23(14-19)22-6-2-5-21(22)17-3-1-4-18(13-17)25(28)29/h1,3-4,7-14H,2,5-6,15H2,(H,28,29)
InChIKeyMORZRGQFHFKBML-UHFFFAOYSA-N
XLogP6.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.33
LogP ≤ 56.96
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-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid?
The IUPAC name of 3-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid (CID 10127791) is 3-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid.
What is the SMILES notation for 3-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid?
The canonical SMILES for 3-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid is O=C(O)c1cccc(C2=C(c3cc(Br)ccc3OCc3ccc(F)cc3)CCC2)c1.
What is the InChIKey of 3-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid?
The InChIKey is MORZRGQFHFKBML-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrFO3/c26-19-9-12-24(30-15-16-7-10-20(27)11-8-16)23(14-19)22-6-2-5-21(22)17-3-1-4-18(13-17)25(28)29/h1,3-4,7-14H,2,5-6,15H2,(H,28,29).
What are the key properties of 3-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid?
3-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid has a molecular weight of 467.33 g/mol, XLogP of 6.96, 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-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid is sourced from PubChem (CID 10127791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).