2-[5-methoxy-2-[3-(4-methoxyphenyl)prop-2-enoyl]-4-methylsulfanylphenoxy]acetic acid

C20H20O6S — CID 66871316

IUPAC2-[5-methoxy-2-[3-(4-methoxyphenyl)prop-2-enoyl]-4-methylsulfanylphenoxy]acetic acid
SMILESCOc1ccc(C=CC(=O)c2cc(SC)c(OC)cc2OCC(=O)O)cc1
InChIInChI=1S/C20H20O6S/c1-24-14-7-4-13(5-8-14)6-9-16(21)15-10-19(27-3)18(25-2)11-17(15)26-12-20(22)23/h4-11H,12H2,1-3H3,(H,22,23)
InChIKeyUEFIFFBZVOCOGU-UHFFFAOYSA-N
MW388.44 g/mol
LogP3.79
Rot. Bonds9

About 2-[5-methoxy-2-[3-(4-methoxyphenyl)prop-2-enoyl]-4-methylsulfanylphenoxy]acetic acid

2-[5-methoxy-2-[3-(4-methoxyphenyl)prop-2-enoyl]-4-methylsulfanylphenoxy]acetic acid (PubChem CID 66871316) has the molecular formula C20H20O6S and a molecular weight of 388.44 g/mol. Its IUPAC name is 2-[5-methoxy-2-[3-(4-methoxyphenyl)prop-2-enoyl]-4-methylsulfanylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[5-methoxy-2-[3-(4-methoxyphenyl)prop-2-enoyl]-4-methylsulfanylphenoxy]acetic acid
PubChem CID66871316
Molecular FormulaC20H20O6S
Molecular Weight388.44 g/mol
Exact Mass388.10
IUPAC Name2-[5-methoxy-2-[3-(4-methoxyphenyl)prop-2-enoyl]-4-methylsulfanylphenoxy]acetic acid
SMILESCOc1ccc(C=CC(=O)c2cc(SC)c(OC)cc2OCC(=O)O)cc1
InChIInChI=1S/C20H20O6S/c1-24-14-7-4-13(5-8-14)6-9-16(21)15-10-19(27-3)18(25-2)11-17(15)26-12-20(22)23/h4-11H,12H2,1-3H3,(H,22,23)
InChIKeyUEFIFFBZVOCOGU-UHFFFAOYSA-N
XLogP3.79
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[5-methoxy-2-[3-(4-methoxyphenyl)prop-2-enoyl]-4-methylsulfanylphenoxy]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

Related Compounds

2-[5-methoxy-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-4-methylsulfanylphenoxy]acetic acid
CID 66871314
(E)-1-(2,4-dimethoxy-5-methylsulfanylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 66871728
2-[2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 8856879
2-[4-[(E)-3-[2-(carboxymethoxy)-4-prop-1-en-2-yloxyphenyl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid
CID 19841729
2-[5-(3-methylbut-2-enoxy)-2-[(Z)-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enoyl]phenoxy]acetic acid
CID 57473103
2-[5-(3-methylbut-2-enoxy)-2-[3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enoyl]phenoxy]acetic acid
CID 5249
1-(3-methoxy-4-methylsulfanylphenyl)-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one
CID 75923420
3-[4-[(E)-3-[4-(carboxymethoxy)-3-methoxyphenyl]-3-oxoprop-1-enyl]phenoxy]propanoic acid
CID 55727835
3-(4-methoxyphenyl)-1-(2,4,5-trimethylphenyl)prop-2-en-1-one
CID 3441199
(E)-1-(4-hydroxy-2-methoxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 143338501
2-[4-[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid
CID 8859274
(E)-3-(3,5-dimethoxyphenyl)-1-(3-methoxy-4-methylsulfanylphenyl)prop-2-en-1-one
CID 49311921

Frequently Asked Questions

What is the IUPAC name of 2-[5-methoxy-2-[3-(4-methoxyphenyl)prop-2-enoyl]-4-methylsulfanylphenoxy]acetic acid?
The IUPAC name of 2-[5-methoxy-2-[3-(4-methoxyphenyl)prop-2-enoyl]-4-methylsulfanylphenoxy]acetic acid (CID 66871316) is 2-[5-methoxy-2-[3-(4-methoxyphenyl)prop-2-enoyl]-4-methylsulfanylphenoxy]acetic acid.
What is the SMILES notation for 2-[5-methoxy-2-[3-(4-methoxyphenyl)prop-2-enoyl]-4-methylsulfanylphenoxy]acetic acid?
The canonical SMILES for 2-[5-methoxy-2-[3-(4-methoxyphenyl)prop-2-enoyl]-4-methylsulfanylphenoxy]acetic acid is COc1ccc(C=CC(=O)c2cc(SC)c(OC)cc2OCC(=O)O)cc1.
What is the InChIKey of 2-[5-methoxy-2-[3-(4-methoxyphenyl)prop-2-enoyl]-4-methylsulfanylphenoxy]acetic acid?
The InChIKey is UEFIFFBZVOCOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O6S/c1-24-14-7-4-13(5-8-14)6-9-16(21)15-10-19(27-3)18(25-2)11-17(15)26-12-20(22)23/h4-11H,12H2,1-3H3,(H,22,23).
What are the key properties of 2-[5-methoxy-2-[3-(4-methoxyphenyl)prop-2-enoyl]-4-methylsulfanylphenoxy]acetic acid?
2-[5-methoxy-2-[3-(4-methoxyphenyl)prop-2-enoyl]-4-methylsulfanylphenoxy]acetic acid has a molecular weight of 388.44 g/mol, XLogP of 3.79, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methoxy-2-[3-(4-methoxyphenyl)prop-2-enoyl]-4-methylsulfanylphenoxy]acetic acid is sourced from PubChem (CID 66871316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).