(E)-1-(2,4-dimethoxy-5-methylsulfanylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one

C20H22O5S — CID 66871728

IUPAC(E)-1-(2,4-dimethoxy-5-methylsulfanylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2cc(SC)c(OC)cc2OC)cc1OC
InChIInChI=1S/C20H22O5S/c1-22-16-9-7-13(10-18(16)24-3)6-8-15(21)14-11-20(26-5)19(25-4)12-17(14)23-2/h6-12H,1-5H3/b8-6+
InChIKeyPFRGERWJMASXCG-SOFGYWHQSA-N
MW374.46 g/mol
LogP4.34
Rot. Bonds8

About (E)-1-(2,4-dimethoxy-5-methylsulfanylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one

(E)-1-(2,4-dimethoxy-5-methylsulfanylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one (PubChem CID 66871728) has the molecular formula C20H22O5S and a molecular weight of 374.46 g/mol. Its IUPAC name is (E)-1-(2,4-dimethoxy-5-methylsulfanylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,4-dimethoxy-5-methylsulfanylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
PubChem CID66871728
Molecular FormulaC20H22O5S
Molecular Weight374.46 g/mol
Exact Mass374.12
IUPAC Name(E)-1-(2,4-dimethoxy-5-methylsulfanylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2cc(SC)c(OC)cc2OC)cc1OC
InChIInChI=1S/C20H22O5S/c1-22-16-9-7-13(10-18(16)24-3)6-8-15(21)14-11-20(26-5)19(25-4)12-17(14)23-2/h6-12H,1-5H3/b8-6+
InChIKeyPFRGERWJMASXCG-SOFGYWHQSA-N
XLogP4.34
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[5-methoxy-2-[3-(4-methoxyphenyl)prop-2-enoyl]-4-methylsulfanylphenoxy]acetic acid
CID 66871316
2-[5-methoxy-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-4-methylsulfanylphenoxy]acetic acid
CID 66871314
(E)-1-(2,4-difluorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 8826833
(E)-1-(2-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 8833056
(1E,4E)-1,5-bis(3,4-dimethoxyphenyl)penta-1,4-dien-3-one;ethane
CID 143217008
(E)-3-(3,4-dimethoxyphenyl)-N-methoxy-N-methylprop-2-enamide
CID 22347490
(E)-1-(5-fluoro-2-methoxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 25486909
(E)-1-(2,6-dimethoxy-4-methylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 89381683
1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 53393977
3-(3,4-dimethoxyphenyl)-1-(1H-pyrrol-2-yl)prop-2-en-1-one
CID 2952582
(Z)-1-(3,5-dibromo-2-hydroxyphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 159272302
5-(3,4-dimethoxyphenyl)-2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3-oxopent-4-enal
CID 91312479

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,4-dimethoxy-5-methylsulfanylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(2,4-dimethoxy-5-methylsulfanylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one (CID 66871728) is (E)-1-(2,4-dimethoxy-5-methylsulfanylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2,4-dimethoxy-5-methylsulfanylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(2,4-dimethoxy-5-methylsulfanylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2cc(SC)c(OC)cc2OC)cc1OC.
What is the InChIKey of (E)-1-(2,4-dimethoxy-5-methylsulfanylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one?
The InChIKey is PFRGERWJMASXCG-SOFGYWHQSA-N. The full InChI is InChI=1S/C20H22O5S/c1-22-16-9-7-13(10-18(16)24-3)6-8-15(21)14-11-20(26-5)19(25-4)12-17(14)23-2/h6-12H,1-5H3/b8-6+.
What are the key properties of (E)-1-(2,4-dimethoxy-5-methylsulfanylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one?
(E)-1-(2,4-dimethoxy-5-methylsulfanylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one has a molecular weight of 374.46 g/mol, XLogP of 4.34, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,4-dimethoxy-5-methylsulfanylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 66871728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).