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

C26H19F2NO3 — CID 10310187

IUPAC3-[2-[5-cyano-2-[(2,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid
SMILESN#Cc1ccc(OCc2ccc(F)cc2F)c(C2=C(c3cccc(C(=O)O)c3)CCC2)c1
InChIInChI=1S/C26H19F2NO3/c27-20-9-8-19(24(28)13-20)15-32-25-10-7-16(14-29)11-23(25)22-6-2-5-21(22)17-3-1-4-18(12-17)26(30)31/h1,3-4,7-13H,2,5-6,15H2,(H,30,31)
InChIKeyIMBHIUBZBSVFLA-UHFFFAOYSA-N
MW431.44 g/mol
LogP6.21
Rot. Bonds6

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

3-[2-[5-cyano-2-[(2,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid (PubChem CID 10310187) has the molecular formula C26H19F2NO3 and a molecular weight of 431.44 g/mol. Its IUPAC name is 3-[2-[5-cyano-2-[(2,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-[5-cyano-2-[(2,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid
PubChem CID10310187
Molecular FormulaC26H19F2NO3
Molecular Weight431.44 g/mol
Exact Mass431.13
IUPAC Name3-[2-[5-cyano-2-[(2,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid
SMILESN#Cc1ccc(OCc2ccc(F)cc2F)c(C2=C(c3cccc(C(=O)O)c3)CCC2)c1
InChIInChI=1S/C26H19F2NO3/c27-20-9-8-19(24(28)13-20)15-32-25-10-7-16(14-29)11-23(25)22-6-2-5-21(22)17-3-1-4-18(12-17)26(30)31/h1,3-4,7-13H,2,5-6,15H2,(H,30,31)
InChIKeyIMBHIUBZBSVFLA-UHFFFAOYSA-N
XLogP6.21
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.44
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-cyano-2-[(2,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid?
The IUPAC name of 3-[2-[5-cyano-2-[(2,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid (CID 10310187) is 3-[2-[5-cyano-2-[(2,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid.
What is the SMILES notation for 3-[2-[5-cyano-2-[(2,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid?
The canonical SMILES for 3-[2-[5-cyano-2-[(2,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid is N#Cc1ccc(OCc2ccc(F)cc2F)c(C2=C(c3cccc(C(=O)O)c3)CCC2)c1.
What is the InChIKey of 3-[2-[5-cyano-2-[(2,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid?
The InChIKey is IMBHIUBZBSVFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F2NO3/c27-20-9-8-19(24(28)13-20)15-32-25-10-7-16(14-29)11-23(25)22-6-2-5-21(22)17-3-1-4-18(12-17)26(30)31/h1,3-4,7-13H,2,5-6,15H2,(H,30,31).
What are the key properties of 3-[2-[5-cyano-2-[(2,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid?
3-[2-[5-cyano-2-[(2,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid has a molecular weight of 431.44 g/mol, XLogP of 6.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-cyano-2-[(2,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid is sourced from PubChem (CID 10310187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).