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

C26H22F2O3S — CID 10288374

IUPAC3-[2-[2-[(2,4-difluorophenyl)methoxy]-5-methylsulfanylphenyl]cyclopenten-1-yl]benzoic acid
SMILESCSc1ccc(OCc2ccc(F)cc2F)c(C2=C(c3cccc(C(=O)O)c3)CCC2)c1
InChIInChI=1S/C26H22F2O3S/c1-32-20-10-11-25(31-15-18-8-9-19(27)13-24(18)28)23(14-20)22-7-3-6-21(22)16-4-2-5-17(12-16)26(29)30/h2,4-5,8-14H,3,6-7,15H2,1H3,(H,29,30)
InChIKeyWSRQSKIWKAAXKN-UHFFFAOYSA-N
MW452.52 g/mol
LogP7.06
Rot. Bonds7

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

3-[2-[2-[(2,4-difluorophenyl)methoxy]-5-methylsulfanylphenyl]cyclopenten-1-yl]benzoic acid (PubChem CID 10288374) has the molecular formula C26H22F2O3S and a molecular weight of 452.52 g/mol. Its IUPAC name is 3-[2-[2-[(2,4-difluorophenyl)methoxy]-5-methylsulfanylphenyl]cyclopenten-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-[2-[(2,4-difluorophenyl)methoxy]-5-methylsulfanylphenyl]cyclopenten-1-yl]benzoic acid
PubChem CID10288374
Molecular FormulaC26H22F2O3S
Molecular Weight452.52 g/mol
Exact Mass452.13
IUPAC Name3-[2-[2-[(2,4-difluorophenyl)methoxy]-5-methylsulfanylphenyl]cyclopenten-1-yl]benzoic acid
SMILESCSc1ccc(OCc2ccc(F)cc2F)c(C2=C(c3cccc(C(=O)O)c3)CCC2)c1
InChIInChI=1S/C26H22F2O3S/c1-32-20-10-11-25(31-15-18-8-9-19(27)13-24(18)28)23(14-20)22-7-3-6-21(22)16-4-2-5-17(12-16)26(29)30/h2,4-5,8-14H,3,6-7,15H2,1H3,(H,29,30)
InChIKeyWSRQSKIWKAAXKN-UHFFFAOYSA-N
XLogP7.06
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.52
LogP ≤ 57.06
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-[2-[(2,4-difluorophenyl)methoxy]-5-methylsulfanylphenyl]cyclopenten-1-yl]benzoic acid?
The IUPAC name of 3-[2-[2-[(2,4-difluorophenyl)methoxy]-5-methylsulfanylphenyl]cyclopenten-1-yl]benzoic acid (CID 10288374) is 3-[2-[2-[(2,4-difluorophenyl)methoxy]-5-methylsulfanylphenyl]cyclopenten-1-yl]benzoic acid.
What is the SMILES notation for 3-[2-[2-[(2,4-difluorophenyl)methoxy]-5-methylsulfanylphenyl]cyclopenten-1-yl]benzoic acid?
The canonical SMILES for 3-[2-[2-[(2,4-difluorophenyl)methoxy]-5-methylsulfanylphenyl]cyclopenten-1-yl]benzoic acid is CSc1ccc(OCc2ccc(F)cc2F)c(C2=C(c3cccc(C(=O)O)c3)CCC2)c1.
What is the InChIKey of 3-[2-[2-[(2,4-difluorophenyl)methoxy]-5-methylsulfanylphenyl]cyclopenten-1-yl]benzoic acid?
The InChIKey is WSRQSKIWKAAXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2O3S/c1-32-20-10-11-25(31-15-18-8-9-19(27)13-24(18)28)23(14-20)22-7-3-6-21(22)16-4-2-5-17(12-16)26(29)30/h2,4-5,8-14H,3,6-7,15H2,1H3,(H,29,30).
What are the key properties of 3-[2-[2-[(2,4-difluorophenyl)methoxy]-5-methylsulfanylphenyl]cyclopenten-1-yl]benzoic acid?
3-[2-[2-[(2,4-difluorophenyl)methoxy]-5-methylsulfanylphenyl]cyclopenten-1-yl]benzoic acid has a molecular weight of 452.52 g/mol, XLogP of 7.06, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[(2,4-difluorophenyl)methoxy]-5-methylsulfanylphenyl]cyclopenten-1-yl]benzoic acid is sourced from PubChem (CID 10288374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).