2-[4-[(Z)-3-(2-ethylphenyl)-3-phenylprop-2-enyl]sulfanyl-3-methylphenoxy]acetic acid

C26H26O3S — CID 68575166

IUPAC2-[4-[(Z)-3-(2-ethylphenyl)-3-phenylprop-2-enyl]sulfanyl-3-methylphenoxy]acetic acid
SMILESCCc1ccccc1/C(=C\CSc1ccc(OCC(=O)O)cc1C)c1ccccc1
InChIInChI=1S/C26H26O3S/c1-3-20-9-7-8-12-23(20)24(21-10-5-4-6-11-21)15-16-30-25-14-13-22(17-19(25)2)29-18-26(27)28/h4-15,17H,3,16,18H2,1-2H3,(H,27,28)/b24-15-
InChIKeyWEMXSFVNRJKZMQ-IWIPYMOSSA-N
MW418.56 g/mol
LogP6.24
Rot. Bonds9

About 2-[4-[(Z)-3-(2-ethylphenyl)-3-phenylprop-2-enyl]sulfanyl-3-methylphenoxy]acetic acid

2-[4-[(Z)-3-(2-ethylphenyl)-3-phenylprop-2-enyl]sulfanyl-3-methylphenoxy]acetic acid (PubChem CID 68575166) has the molecular formula C26H26O3S and a molecular weight of 418.56 g/mol. Its IUPAC name is 2-[4-[(Z)-3-(2-ethylphenyl)-3-phenylprop-2-enyl]sulfanyl-3-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(Z)-3-(2-ethylphenyl)-3-phenylprop-2-enyl]sulfanyl-3-methylphenoxy]acetic acid
PubChem CID68575166
Molecular FormulaC26H26O3S
Molecular Weight418.56 g/mol
Exact Mass418.16
IUPAC Name2-[4-[(Z)-3-(2-ethylphenyl)-3-phenylprop-2-enyl]sulfanyl-3-methylphenoxy]acetic acid
SMILESCCc1ccccc1/C(=C\CSc1ccc(OCC(=O)O)cc1C)c1ccccc1
InChIInChI=1S/C26H26O3S/c1-3-20-9-7-8-12-23(20)24(21-10-5-4-6-11-21)15-16-30-25-14-13-22(17-19(25)2)29-18-26(27)28/h4-15,17H,3,16,18H2,1-2H3,(H,27,28)/b24-15-
InChIKeyWEMXSFVNRJKZMQ-IWIPYMOSSA-N
XLogP6.24
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.56
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[4-[(Z)-3-(2-ethylphenyl)-3-phenylprop-2-enyl]sulfanyl-3-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-[(Z)-3-(2-ethylphenyl)-3-phenylprop-2-enyl]sulfanyl-3-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[(Z)-3-(2-ethylphenyl)-3-phenylprop-2-enyl]sulfanyl-3-methylphenoxy]acetic acid (CID 68575166) is 2-[4-[(Z)-3-(2-ethylphenyl)-3-phenylprop-2-enyl]sulfanyl-3-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(Z)-3-(2-ethylphenyl)-3-phenylprop-2-enyl]sulfanyl-3-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[(Z)-3-(2-ethylphenyl)-3-phenylprop-2-enyl]sulfanyl-3-methylphenoxy]acetic acid is CCc1ccccc1/C(=C\CSc1ccc(OCC(=O)O)cc1C)c1ccccc1.
What is the InChIKey of 2-[4-[(Z)-3-(2-ethylphenyl)-3-phenylprop-2-enyl]sulfanyl-3-methylphenoxy]acetic acid?
The InChIKey is WEMXSFVNRJKZMQ-IWIPYMOSSA-N. The full InChI is InChI=1S/C26H26O3S/c1-3-20-9-7-8-12-23(20)24(21-10-5-4-6-11-21)15-16-30-25-14-13-22(17-19(25)2)29-18-26(27)28/h4-15,17H,3,16,18H2,1-2H3,(H,27,28)/b24-15-.
What are the key properties of 2-[4-[(Z)-3-(2-ethylphenyl)-3-phenylprop-2-enyl]sulfanyl-3-methylphenoxy]acetic acid?
2-[4-[(Z)-3-(2-ethylphenyl)-3-phenylprop-2-enyl]sulfanyl-3-methylphenoxy]acetic acid has a molecular weight of 418.56 g/mol, XLogP of 6.24, 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-(2-ethylphenyl)-3-phenylprop-2-enyl]sulfanyl-3-methylphenoxy]acetic acid is sourced from PubChem (CID 68575166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).