[2-(2,5-dimethoxyphenyl)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate

C19H18O5S — CID 8627814

IUPAC[2-(2,5-dimethoxyphenyl)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate
SMILESCOc1ccc(OC)c(C(=O)COC(=O)/C=C/Sc2ccccc2)c1
InChIInChI=1S/C19H18O5S/c1-22-14-8-9-18(23-2)16(12-14)17(20)13-24-19(21)10-11-25-15-6-4-3-5-7-15/h3-12H,13H2,1-2H3/b11-10+
InChIKeyOLOZREWUQVGHMD-ZHACJKMWSA-N
MW358.42 g/mol
LogP3.74
Rot. Bonds8

About [2-(2,5-dimethoxyphenyl)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate

[2-(2,5-dimethoxyphenyl)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate (PubChem CID 8627814) has the molecular formula C19H18O5S and a molecular weight of 358.42 g/mol. Its IUPAC name is [2-(2,5-dimethoxyphenyl)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate.

Molecular Properties

Compound Name[2-(2,5-dimethoxyphenyl)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate
PubChem CID8627814
Molecular FormulaC19H18O5S
Molecular Weight358.42 g/mol
Exact Mass358.09
IUPAC Name[2-(2,5-dimethoxyphenyl)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate
SMILESCOc1ccc(OC)c(C(=O)COC(=O)/C=C/Sc2ccccc2)c1
InChIInChI=1S/C19H18O5S/c1-22-14-8-9-18(23-2)16(12-14)17(20)13-24-19(21)10-11-25-15-6-4-3-5-7-15/h3-12H,13H2,1-2H3/b11-10+
InChIKeyOLOZREWUQVGHMD-ZHACJKMWSA-N
XLogP3.74
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 53.74
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-(2,5-dimethoxyphenyl)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 7627667
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] carbamate
CID 119090108
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 8696965
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2431484
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-chlorobenzoate
CID 2096696
3-amino-1-(2,5-dimethoxyphenyl)propan-1-one
CID 10149089
[2-(2-fluorophenyl)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7654024
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate
CID 30784737
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-(2-methylphenoxy)acetate
CID 7628495
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 7628154
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-ethylbutanoate
CID 2360410
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 23964948

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethoxyphenyl)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate?
The IUPAC name of [2-(2,5-dimethoxyphenyl)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate (CID 8627814) is [2-(2,5-dimethoxyphenyl)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate.
What is the SMILES notation for [2-(2,5-dimethoxyphenyl)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate?
The canonical SMILES for [2-(2,5-dimethoxyphenyl)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate is COc1ccc(OC)c(C(=O)COC(=O)/C=C/Sc2ccccc2)c1.
What is the InChIKey of [2-(2,5-dimethoxyphenyl)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate?
The InChIKey is OLOZREWUQVGHMD-ZHACJKMWSA-N. The full InChI is InChI=1S/C19H18O5S/c1-22-14-8-9-18(23-2)16(12-14)17(20)13-24-19(21)10-11-25-15-6-4-3-5-7-15/h3-12H,13H2,1-2H3/b11-10+.
What are the key properties of [2-(2,5-dimethoxyphenyl)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate?
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate has a molecular weight of 358.42 g/mol, XLogP of 3.74, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethoxyphenyl)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate is sourced from PubChem (CID 8627814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).