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

C25H24O4S — CID 68575782

IUPAC2-[4-[3-(2-methoxyphenyl)-3-phenylprop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid
SMILESCOc1ccccc1C(=CCSc1ccc(OCC(=O)O)c(C)c1)c1ccccc1
InChIInChI=1S/C25H24O4S/c1-18-16-20(12-13-23(18)29-17-25(26)27)30-15-14-21(19-8-4-3-5-9-19)22-10-6-7-11-24(22)28-2/h3-14,16H,15,17H2,1-2H3,(H,26,27)
InChIKeyLKRNTFFVCKVZIY-UHFFFAOYSA-N
MW420.53 g/mol
LogP5.69
Rot. Bonds9

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

2-[4-[3-(2-methoxyphenyl)-3-phenylprop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid (PubChem CID 68575782) has the molecular formula C25H24O4S and a molecular weight of 420.53 g/mol. Its IUPAC name is 2-[4-[3-(2-methoxyphenyl)-3-phenylprop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(2-methoxyphenyl)-3-phenylprop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid
PubChem CID68575782
Molecular FormulaC25H24O4S
Molecular Weight420.53 g/mol
Exact Mass420.14
IUPAC Name2-[4-[3-(2-methoxyphenyl)-3-phenylprop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid
SMILESCOc1ccccc1C(=CCSc1ccc(OCC(=O)O)c(C)c1)c1ccccc1
InChIInChI=1S/C25H24O4S/c1-18-16-20(12-13-23(18)29-17-25(26)27)30-15-14-21(19-8-4-3-5-9-19)22-10-6-7-11-24(22)28-2/h3-14,16H,15,17H2,1-2H3,(H,26,27)
InChIKeyLKRNTFFVCKVZIY-UHFFFAOYSA-N
XLogP5.69
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.53
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(2-methoxyphenyl)-3-phenylprop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[3-(2-methoxyphenyl)-3-phenylprop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid (CID 68575782) is 2-[4-[3-(2-methoxyphenyl)-3-phenylprop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[3-(2-methoxyphenyl)-3-phenylprop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[3-(2-methoxyphenyl)-3-phenylprop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid is COc1ccccc1C(=CCSc1ccc(OCC(=O)O)c(C)c1)c1ccccc1.
What is the InChIKey of 2-[4-[3-(2-methoxyphenyl)-3-phenylprop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid?
The InChIKey is LKRNTFFVCKVZIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24O4S/c1-18-16-20(12-13-23(18)29-17-25(26)27)30-15-14-21(19-8-4-3-5-9-19)22-10-6-7-11-24(22)28-2/h3-14,16H,15,17H2,1-2H3,(H,26,27).
What are the key properties of 2-[4-[3-(2-methoxyphenyl)-3-phenylprop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid?
2-[4-[3-(2-methoxyphenyl)-3-phenylprop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid has a molecular weight of 420.53 g/mol, XLogP of 5.69, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(2-methoxyphenyl)-3-phenylprop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid is sourced from PubChem (CID 68575782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).