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

C19H20O4S — CID 49311921

IUPAC(E)-3-(3,5-dimethoxyphenyl)-1-(3-methoxy-4-methylsulfanylphenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2ccc(SC)c(OC)c2)cc(OC)c1
InChIInChI=1S/C19H20O4S/c1-21-15-9-13(10-16(12-15)22-2)5-7-17(20)14-6-8-19(24-4)18(11-14)23-3/h5-12H,1-4H3/b7-5+
InChIKeyHIGZJROOSUIYMI-FNORWQNLSA-N
MW344.43 g/mol
LogP4.33
Rot. Bonds7

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

(E)-3-(3,5-dimethoxyphenyl)-1-(3-methoxy-4-methylsulfanylphenyl)prop-2-en-1-one (PubChem CID 49311921) has the molecular formula C19H20O4S and a molecular weight of 344.43 g/mol. Its IUPAC name is (E)-3-(3,5-dimethoxyphenyl)-1-(3-methoxy-4-methylsulfanylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,5-dimethoxyphenyl)-1-(3-methoxy-4-methylsulfanylphenyl)prop-2-en-1-one
PubChem CID49311921
Molecular FormulaC19H20O4S
Molecular Weight344.43 g/mol
Exact Mass344.11
IUPAC Name(E)-3-(3,5-dimethoxyphenyl)-1-(3-methoxy-4-methylsulfanylphenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2ccc(SC)c(OC)c2)cc(OC)c1
InChIInChI=1S/C19H20O4S/c1-21-15-9-13(10-16(12-15)22-2)5-7-17(20)14-6-8-19(24-4)18(11-14)23-3/h5-12H,1-4H3/b7-5+
InChIKeyHIGZJROOSUIYMI-FNORWQNLSA-N
XLogP4.33
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(3,4-dimethoxyphenyl)-3-(3,5-dimethoxyphenyl)prop-2-en-1-one
CID 7947772
1-(3-methoxy-4-methylsulfanylphenyl)-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one
CID 75923420
3-(3,4-difluorophenyl)-1-(3-methoxy-4-methylsulfanylphenyl)prop-2-en-1-one
CID 75923429
(E)-1-(3-methoxy-4-methylsulfanylphenyl)-3-(3-methylphenyl)prop-2-en-1-one
CID 52803441
(E)-3-(3-fluorophenyl)-1-(3-methoxy-4-methylsulfanylphenyl)prop-2-en-1-one
CID 49311902
1-(3-methoxy-4-methylsulfanylphenyl)-3-thiophen-3-ylprop-2-en-1-one
CID 78905959
(E)-3-(3,5-dimethoxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one
CID 8856238
1-(3-methoxy-4-methylsulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 75923438
3-(2,3-difluorophenyl)-1-(3-methoxy-4-methylsulfanylphenyl)prop-2-en-1-one
CID 72689037
3-(3,5-dimethoxyphenyl)-1-phenylprop-2-en-1-one
CID 54421018
1-(3-methoxy-4-methylsulfanylphenyl)-3-[4-(methylamino)-3-nitrophenyl]prop-2-en-1-one
CID 78905963
(E)-1-(4-chloro-3-nitrophenyl)-3-(3-methoxy-4-methylsulfanylphenyl)prop-2-en-1-one
CID 60603947

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-dimethoxyphenyl)-1-(3-methoxy-4-methylsulfanylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3,5-dimethoxyphenyl)-1-(3-methoxy-4-methylsulfanylphenyl)prop-2-en-1-one (CID 49311921) is (E)-3-(3,5-dimethoxyphenyl)-1-(3-methoxy-4-methylsulfanylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,5-dimethoxyphenyl)-1-(3-methoxy-4-methylsulfanylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,5-dimethoxyphenyl)-1-(3-methoxy-4-methylsulfanylphenyl)prop-2-en-1-one is COc1cc(/C=C/C(=O)c2ccc(SC)c(OC)c2)cc(OC)c1.
What is the InChIKey of (E)-3-(3,5-dimethoxyphenyl)-1-(3-methoxy-4-methylsulfanylphenyl)prop-2-en-1-one?
The InChIKey is HIGZJROOSUIYMI-FNORWQNLSA-N. The full InChI is InChI=1S/C19H20O4S/c1-21-15-9-13(10-16(12-15)22-2)5-7-17(20)14-6-8-19(24-4)18(11-14)23-3/h5-12H,1-4H3/b7-5+.
What are the key properties of (E)-3-(3,5-dimethoxyphenyl)-1-(3-methoxy-4-methylsulfanylphenyl)prop-2-en-1-one?
(E)-3-(3,5-dimethoxyphenyl)-1-(3-methoxy-4-methylsulfanylphenyl)prop-2-en-1-one has a molecular weight of 344.43 g/mol, XLogP of 4.33, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-dimethoxyphenyl)-1-(3-methoxy-4-methylsulfanylphenyl)prop-2-en-1-one is sourced from PubChem (CID 49311921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).