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

C25H19BrF2O3 — CID 10195696

IUPAC3-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid
SMILESO=C(O)c1cccc(C2=C(c3cc(Br)ccc3OCc3ccc(F)cc3F)CCC2)c1
InChIInChI=1S/C25H19BrF2O3/c26-18-8-10-24(31-14-17-7-9-19(27)13-23(17)28)22(12-18)21-6-2-5-20(21)15-3-1-4-16(11-15)25(29)30/h1,3-4,7-13H,2,5-6,14H2,(H,29,30)
InChIKeyCIDNAJYJXLHGAR-UHFFFAOYSA-N
MW485.32 g/mol
LogP7.10
Rot. Bonds6

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

3-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid (PubChem CID 10195696) has the molecular formula C25H19BrF2O3 and a molecular weight of 485.32 g/mol. Its IUPAC name is 3-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid
PubChem CID10195696
Molecular FormulaC25H19BrF2O3
Molecular Weight485.32 g/mol
Exact Mass484.05
IUPAC Name3-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid
SMILESO=C(O)c1cccc(C2=C(c3cc(Br)ccc3OCc3ccc(F)cc3F)CCC2)c1
InChIInChI=1S/C25H19BrF2O3/c26-18-8-10-24(31-14-17-7-9-19(27)13-23(17)28)22(12-18)21-6-2-5-20(21)15-3-1-4-16(11-15)25(29)30/h1,3-4,7-13H,2,5-6,14H2,(H,29,30)
InChIKeyCIDNAJYJXLHGAR-UHFFFAOYSA-N
XLogP7.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.32
LogP ≤ 57.10
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-[(2,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid?
The IUPAC name of 3-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid (CID 10195696) is 3-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid.
What is the SMILES notation for 3-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid?
The canonical SMILES for 3-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid is O=C(O)c1cccc(C2=C(c3cc(Br)ccc3OCc3ccc(F)cc3F)CCC2)c1.
What is the InChIKey of 3-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid?
The InChIKey is CIDNAJYJXLHGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19BrF2O3/c26-18-8-10-24(31-14-17-7-9-19(27)13-23(17)28)22(12-18)21-6-2-5-20(21)15-3-1-4-16(11-15)25(29)30/h1,3-4,7-13H,2,5-6,14H2,(H,29,30).
What are the key properties of 3-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid?
3-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid has a molecular weight of 485.32 g/mol, XLogP of 7.10, 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-[(2,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid is sourced from PubChem (CID 10195696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).