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

C26H23FO3S — CID 10151282

IUPAC3-[2-[2-[(4-fluorophenyl)methoxy]-5-methylsulfanylphenyl]cyclopenten-1-yl]benzoic acid
SMILESCSc1ccc(OCc2ccc(F)cc2)c(C2=C(c3cccc(C(=O)O)c3)CCC2)c1
InChIInChI=1S/C26H23FO3S/c1-31-21-12-13-25(30-16-17-8-10-20(27)11-9-17)24(15-21)23-7-3-6-22(23)18-4-2-5-19(14-18)26(28)29/h2,4-5,8-15H,3,6-7,16H2,1H3,(H,28,29)
InChIKeySNWMPSSHJNXFIT-UHFFFAOYSA-N
MW434.53 g/mol
LogP6.92
Rot. Bonds7

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

3-[2-[2-[(4-fluorophenyl)methoxy]-5-methylsulfanylphenyl]cyclopenten-1-yl]benzoic acid (PubChem CID 10151282) has the molecular formula C26H23FO3S and a molecular weight of 434.53 g/mol. Its IUPAC name is 3-[2-[2-[(4-fluorophenyl)methoxy]-5-methylsulfanylphenyl]cyclopenten-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-[2-[(4-fluorophenyl)methoxy]-5-methylsulfanylphenyl]cyclopenten-1-yl]benzoic acid
PubChem CID10151282
Molecular FormulaC26H23FO3S
Molecular Weight434.53 g/mol
Exact Mass434.14
IUPAC Name3-[2-[2-[(4-fluorophenyl)methoxy]-5-methylsulfanylphenyl]cyclopenten-1-yl]benzoic acid
SMILESCSc1ccc(OCc2ccc(F)cc2)c(C2=C(c3cccc(C(=O)O)c3)CCC2)c1
InChIInChI=1S/C26H23FO3S/c1-31-21-12-13-25(30-16-17-8-10-20(27)11-9-17)24(15-21)23-7-3-6-22(23)18-4-2-5-19(14-18)26(28)29/h2,4-5,8-15H,3,6-7,16H2,1H3,(H,28,29)
InChIKeySNWMPSSHJNXFIT-UHFFFAOYSA-N
XLogP6.92
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.53
LogP ≤ 56.92
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-[(4-fluorophenyl)methoxy]-5-methylsulfanylphenyl]cyclopenten-1-yl]benzoic acid?
The IUPAC name of 3-[2-[2-[(4-fluorophenyl)methoxy]-5-methylsulfanylphenyl]cyclopenten-1-yl]benzoic acid (CID 10151282) is 3-[2-[2-[(4-fluorophenyl)methoxy]-5-methylsulfanylphenyl]cyclopenten-1-yl]benzoic acid.
What is the SMILES notation for 3-[2-[2-[(4-fluorophenyl)methoxy]-5-methylsulfanylphenyl]cyclopenten-1-yl]benzoic acid?
The canonical SMILES for 3-[2-[2-[(4-fluorophenyl)methoxy]-5-methylsulfanylphenyl]cyclopenten-1-yl]benzoic acid is CSc1ccc(OCc2ccc(F)cc2)c(C2=C(c3cccc(C(=O)O)c3)CCC2)c1.
What is the InChIKey of 3-[2-[2-[(4-fluorophenyl)methoxy]-5-methylsulfanylphenyl]cyclopenten-1-yl]benzoic acid?
The InChIKey is SNWMPSSHJNXFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FO3S/c1-31-21-12-13-25(30-16-17-8-10-20(27)11-9-17)24(15-21)23-7-3-6-22(23)18-4-2-5-19(14-18)26(28)29/h2,4-5,8-15H,3,6-7,16H2,1H3,(H,28,29).
What are the key properties of 3-[2-[2-[(4-fluorophenyl)methoxy]-5-methylsulfanylphenyl]cyclopenten-1-yl]benzoic acid?
3-[2-[2-[(4-fluorophenyl)methoxy]-5-methylsulfanylphenyl]cyclopenten-1-yl]benzoic acid has a molecular weight of 434.53 g/mol, XLogP of 6.92, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[(4-fluorophenyl)methoxy]-5-methylsulfanylphenyl]cyclopenten-1-yl]benzoic acid is sourced from PubChem (CID 10151282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).