(E)-3-(2-methylsulfanylphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enoic acid

C19H20O5S — CID 71741341

IUPAC(E)-3-(2-methylsulfanylphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enoic acid
SMILESCOc1cc(/C(=C\c2ccccc2SC)C(=O)O)cc(OC)c1OC
InChIInChI=1S/C19H20O5S/c1-22-15-10-13(11-16(23-2)18(15)24-3)14(19(20)21)9-12-7-5-6-8-17(12)25-4/h5-11H,1-4H3,(H,20,21)/b14-9+
InChIKeyMHSOYUNLKMZWDN-NTEUORMPSA-N
MW360.43 g/mol
LogP4.06
Rot. Bonds7

About (E)-3-(2-methylsulfanylphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enoic acid

(E)-3-(2-methylsulfanylphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enoic acid (PubChem CID 71741341) has the molecular formula C19H20O5S and a molecular weight of 360.43 g/mol. Its IUPAC name is (E)-3-(2-methylsulfanylphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-methylsulfanylphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enoic acid
PubChem CID71741341
Molecular FormulaC19H20O5S
Molecular Weight360.43 g/mol
Exact Mass360.10
IUPAC Name(E)-3-(2-methylsulfanylphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enoic acid
SMILESCOc1cc(/C(=C\c2ccccc2SC)C(=O)O)cc(OC)c1OC
InChIInChI=1S/C19H20O5S/c1-22-15-10-13(11-16(23-2)18(15)24-3)14(19(20)21)9-12-7-5-6-8-17(12)25-4/h5-11H,1-4H3,(H,20,21)/b14-9+
InChIKeyMHSOYUNLKMZWDN-NTEUORMPSA-N
XLogP4.06
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.43
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-methylsulfanylphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(2-methylsulfanylphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enoic acid (CID 71741341) is (E)-3-(2-methylsulfanylphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2-methylsulfanylphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2-methylsulfanylphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enoic acid is COc1cc(/C(=C\c2ccccc2SC)C(=O)O)cc(OC)c1OC.
What is the InChIKey of (E)-3-(2-methylsulfanylphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enoic acid?
The InChIKey is MHSOYUNLKMZWDN-NTEUORMPSA-N. The full InChI is InChI=1S/C19H20O5S/c1-22-15-10-13(11-16(23-2)18(15)24-3)14(19(20)21)9-12-7-5-6-8-17(12)25-4/h5-11H,1-4H3,(H,20,21)/b14-9+.
What are the key properties of (E)-3-(2-methylsulfanylphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enoic acid?
(E)-3-(2-methylsulfanylphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enoic acid has a molecular weight of 360.43 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-methylsulfanylphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 71741341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).