2-[4-[(E)-3-(4-fluorophenyl)-3-[4-(3-methoxyphenyl)phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid

C31H27FO4S — CID 10459139

IUPAC2-[4-[(E)-3-(4-fluorophenyl)-3-[4-(3-methoxyphenyl)phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid
SMILESCOc1cccc(-c2ccc(/C(=C\CSc3ccc(OCC(=O)O)c(C)c3)c3ccc(F)cc3)cc2)c1
InChIInChI=1S/C31H27FO4S/c1-21-18-28(14-15-30(21)36-20-31(33)34)37-17-16-29(24-10-12-26(32)13-11-24)23-8-6-22(7-9-23)25-4-3-5-27(19-25)35-2/h3-16,18-19H,17,20H2,1-2H3,(H,33,34)/b29-16+
InChIKeySNNRBUCYGFBBAE-MUFRIFMGSA-N
MW514.62 g/mol
LogP7.50
Rot. Bonds10

About 2-[4-[(E)-3-(4-fluorophenyl)-3-[4-(3-methoxyphenyl)phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid

2-[4-[(E)-3-(4-fluorophenyl)-3-[4-(3-methoxyphenyl)phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid (PubChem CID 10459139) has the molecular formula C31H27FO4S and a molecular weight of 514.62 g/mol. Its IUPAC name is 2-[4-[(E)-3-(4-fluorophenyl)-3-[4-(3-methoxyphenyl)phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(E)-3-(4-fluorophenyl)-3-[4-(3-methoxyphenyl)phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid
PubChem CID10459139
Molecular FormulaC31H27FO4S
Molecular Weight514.62 g/mol
Exact Mass514.16
IUPAC Name2-[4-[(E)-3-(4-fluorophenyl)-3-[4-(3-methoxyphenyl)phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid
SMILESCOc1cccc(-c2ccc(/C(=C\CSc3ccc(OCC(=O)O)c(C)c3)c3ccc(F)cc3)cc2)c1
InChIInChI=1S/C31H27FO4S/c1-21-18-28(14-15-30(21)36-20-31(33)34)37-17-16-29(24-10-12-26(32)13-11-24)23-8-6-22(7-9-23)25-4-3-5-27(19-25)35-2/h3-16,18-19H,17,20H2,1-2H3,(H,33,34)/b29-16+
InChIKeySNNRBUCYGFBBAE-MUFRIFMGSA-N
XLogP7.50
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.62
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-[(E)-3-(4-fluorophenyl)-3-[4-(3-methoxyphenyl)phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-(4-fluorophenyl)-3-[4-(3-methoxyphenyl)phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[(E)-3-(4-fluorophenyl)-3-[4-(3-methoxyphenyl)phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid (CID 10459139) is 2-[4-[(E)-3-(4-fluorophenyl)-3-[4-(3-methoxyphenyl)phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(E)-3-(4-fluorophenyl)-3-[4-(3-methoxyphenyl)phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[(E)-3-(4-fluorophenyl)-3-[4-(3-methoxyphenyl)phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid is COc1cccc(-c2ccc(/C(=C\CSc3ccc(OCC(=O)O)c(C)c3)c3ccc(F)cc3)cc2)c1.
What is the InChIKey of 2-[4-[(E)-3-(4-fluorophenyl)-3-[4-(3-methoxyphenyl)phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid?
The InChIKey is SNNRBUCYGFBBAE-MUFRIFMGSA-N. The full InChI is InChI=1S/C31H27FO4S/c1-21-18-28(14-15-30(21)36-20-31(33)34)37-17-16-29(24-10-12-26(32)13-11-24)23-8-6-22(7-9-23)25-4-3-5-27(19-25)35-2/h3-16,18-19H,17,20H2,1-2H3,(H,33,34)/b29-16+.
What are the key properties of 2-[4-[(E)-3-(4-fluorophenyl)-3-[4-(3-methoxyphenyl)phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid?
2-[4-[(E)-3-(4-fluorophenyl)-3-[4-(3-methoxyphenyl)phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid has a molecular weight of 514.62 g/mol, XLogP of 7.50, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-(4-fluorophenyl)-3-[4-(3-methoxyphenyl)phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid is sourced from PubChem (CID 10459139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).