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

C31H27FO4S — CID 10481591

IUPAC2-[4-[(Z)-3-(4-fluorophenyl)-3-[4-(4-methoxyphenyl)phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid
SMILESCOc1ccc(-c2ccc(/C(=C/CSc3ccc(OCC(=O)O)c(C)c3)c3ccc(F)cc3)cc2)cc1
InChIInChI=1S/C31H27FO4S/c1-21-19-28(15-16-30(21)36-20-31(33)34)37-18-17-29(25-7-11-26(32)12-8-25)24-5-3-22(4-6-24)23-9-13-27(35-2)14-10-23/h3-17,19H,18,20H2,1-2H3,(H,33,34)/b29-17-
InChIKeyKKWJINBNCFEHOU-RHANQZHGSA-N
MW514.62 g/mol
LogP7.50
Rot. Bonds10

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

2-[4-[(Z)-3-(4-fluorophenyl)-3-[4-(4-methoxyphenyl)phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid (PubChem CID 10481591) has the molecular formula C31H27FO4S and a molecular weight of 514.62 g/mol. Its IUPAC name is 2-[4-[(Z)-3-(4-fluorophenyl)-3-[4-(4-methoxyphenyl)phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(Z)-3-(4-fluorophenyl)-3-[4-(4-methoxyphenyl)phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid
PubChem CID10481591
Molecular FormulaC31H27FO4S
Molecular Weight514.62 g/mol
Exact Mass514.16
IUPAC Name2-[4-[(Z)-3-(4-fluorophenyl)-3-[4-(4-methoxyphenyl)phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid
SMILESCOc1ccc(-c2ccc(/C(=C/CSc3ccc(OCC(=O)O)c(C)c3)c3ccc(F)cc3)cc2)cc1
InChIInChI=1S/C31H27FO4S/c1-21-19-28(15-16-30(21)36-20-31(33)34)37-18-17-29(25-7-11-26(32)12-8-25)24-5-3-22(4-6-24)23-9-13-27(35-2)14-10-23/h3-17,19H,18,20H2,1-2H3,(H,33,34)/b29-17-
InChIKeyKKWJINBNCFEHOU-RHANQZHGSA-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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-3-(4-fluorophenyl)-3-[4-(4-methoxyphenyl)phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[(Z)-3-(4-fluorophenyl)-3-[4-(4-methoxyphenyl)phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid (CID 10481591) is 2-[4-[(Z)-3-(4-fluorophenyl)-3-[4-(4-methoxyphenyl)phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(Z)-3-(4-fluorophenyl)-3-[4-(4-methoxyphenyl)phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[(Z)-3-(4-fluorophenyl)-3-[4-(4-methoxyphenyl)phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid is COc1ccc(-c2ccc(/C(=C/CSc3ccc(OCC(=O)O)c(C)c3)c3ccc(F)cc3)cc2)cc1.
What is the InChIKey of 2-[4-[(Z)-3-(4-fluorophenyl)-3-[4-(4-methoxyphenyl)phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid?
The InChIKey is KKWJINBNCFEHOU-RHANQZHGSA-N. The full InChI is InChI=1S/C31H27FO4S/c1-21-19-28(15-16-30(21)36-20-31(33)34)37-18-17-29(25-7-11-26(32)12-8-25)24-5-3-22(4-6-24)23-9-13-27(35-2)14-10-23/h3-17,19H,18,20H2,1-2H3,(H,33,34)/b29-17-.
What are the key properties of 2-[4-[(Z)-3-(4-fluorophenyl)-3-[4-(4-methoxyphenyl)phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid?
2-[4-[(Z)-3-(4-fluorophenyl)-3-[4-(4-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-[(Z)-3-(4-fluorophenyl)-3-[4-(4-methoxyphenyl)phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid is sourced from PubChem (CID 10481591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).