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

C30H24ClFO3S — CID 10052337

IUPAC2-[4-[(Z)-3-[4-(4-chlorophenyl)phenyl]-3-(4-fluorophenyl)prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid
SMILESCc1cc(SC/C=C(\c2ccc(F)cc2)c2ccc(-c3ccc(Cl)cc3)cc2)ccc1OCC(=O)O
InChIInChI=1S/C30H24ClFO3S/c1-20-18-27(14-15-29(20)35-19-30(33)34)36-17-16-28(24-8-12-26(32)13-9-24)23-4-2-21(3-5-23)22-6-10-25(31)11-7-22/h2-16,18H,17,19H2,1H3,(H,33,34)/b28-16-
InChIKeyUONOKZZBHLGWLJ-NTFVMDSBSA-N
MW519.04 g/mol
LogP8.14
Rot. Bonds9

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

2-[4-[(Z)-3-[4-(4-chlorophenyl)phenyl]-3-(4-fluorophenyl)prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid (PubChem CID 10052337) has the molecular formula C30H24ClFO3S and a molecular weight of 519.04 g/mol. Its IUPAC name is 2-[4-[(Z)-3-[4-(4-chlorophenyl)phenyl]-3-(4-fluorophenyl)prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(Z)-3-[4-(4-chlorophenyl)phenyl]-3-(4-fluorophenyl)prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid
PubChem CID10052337
Molecular FormulaC30H24ClFO3S
Molecular Weight519.04 g/mol
Exact Mass518.11
IUPAC Name2-[4-[(Z)-3-[4-(4-chlorophenyl)phenyl]-3-(4-fluorophenyl)prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid
SMILESCc1cc(SC/C=C(\c2ccc(F)cc2)c2ccc(-c3ccc(Cl)cc3)cc2)ccc1OCC(=O)O
InChIInChI=1S/C30H24ClFO3S/c1-20-18-27(14-15-29(20)35-19-30(33)34)36-17-16-28(24-8-12-26(32)13-9-24)23-4-2-21(3-5-23)22-6-10-25(31)11-7-22/h2-16,18H,17,19H2,1H3,(H,33,34)/b28-16-
InChIKeyUONOKZZBHLGWLJ-NTFVMDSBSA-N
XLogP8.14
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.04
LogP ≤ 58.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-3-[4-(4-chlorophenyl)phenyl]-3-(4-fluorophenyl)prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[(Z)-3-[4-(4-chlorophenyl)phenyl]-3-(4-fluorophenyl)prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid (CID 10052337) is 2-[4-[(Z)-3-[4-(4-chlorophenyl)phenyl]-3-(4-fluorophenyl)prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(Z)-3-[4-(4-chlorophenyl)phenyl]-3-(4-fluorophenyl)prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[(Z)-3-[4-(4-chlorophenyl)phenyl]-3-(4-fluorophenyl)prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid is Cc1cc(SC/C=C(\c2ccc(F)cc2)c2ccc(-c3ccc(Cl)cc3)cc2)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-[(Z)-3-[4-(4-chlorophenyl)phenyl]-3-(4-fluorophenyl)prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid?
The InChIKey is UONOKZZBHLGWLJ-NTFVMDSBSA-N. The full InChI is InChI=1S/C30H24ClFO3S/c1-20-18-27(14-15-29(20)35-19-30(33)34)36-17-16-28(24-8-12-26(32)13-9-24)23-4-2-21(3-5-23)22-6-10-25(31)11-7-22/h2-16,18H,17,19H2,1H3,(H,33,34)/b28-16-.
What are the key properties of 2-[4-[(Z)-3-[4-(4-chlorophenyl)phenyl]-3-(4-fluorophenyl)prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid?
2-[4-[(Z)-3-[4-(4-chlorophenyl)phenyl]-3-(4-fluorophenyl)prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid has a molecular weight of 519.04 g/mol, XLogP of 8.14, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-3-[4-(4-chlorophenyl)phenyl]-3-(4-fluorophenyl)prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid is sourced from PubChem (CID 10052337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).