[2-(4-methylsulfanylphenyl)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate

C21H21ClO5S — CID 41146119

IUPAC[2-(4-methylsulfanylphenyl)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
SMILESCCOc1cc(/C=C/C(=O)OCC(=O)c2ccc(SC)cc2)cc(Cl)c1OC
InChIInChI=1S/C21H21ClO5S/c1-4-26-19-12-14(11-17(22)21(19)25-2)5-10-20(24)27-13-18(23)15-6-8-16(28-3)9-7-15/h5-12H,4,13H2,1-3H3/b10-5+
InChIKeyDFHOSIWVPLEYLK-BJMVGYQFSA-N
MW420.91 g/mol
LogP4.91
Rot. Bonds9

About [2-(4-methylsulfanylphenyl)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate

[2-(4-methylsulfanylphenyl)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate (PubChem CID 41146119) has the molecular formula C21H21ClO5S and a molecular weight of 420.91 g/mol. Its IUPAC name is [2-(4-methylsulfanylphenyl)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(4-methylsulfanylphenyl)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
PubChem CID41146119
Molecular FormulaC21H21ClO5S
Molecular Weight420.91 g/mol
Exact Mass420.08
IUPAC Name[2-(4-methylsulfanylphenyl)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
SMILESCCOc1cc(/C=C/C(=O)OCC(=O)c2ccc(SC)cc2)cc(Cl)c1OC
InChIInChI=1S/C21H21ClO5S/c1-4-26-19-12-14(11-17(22)21(19)25-2)5-10-20(24)27-13-18(23)15-6-8-16(28-3)9-7-15/h5-12H,4,13H2,1-3H3/b10-5+
InChIKeyDFHOSIWVPLEYLK-BJMVGYQFSA-N
XLogP4.91
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.91
LogP ≤ 54.91
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-chlorophenyl)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 7254078
[2-(ethylamino)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 2498346
[2-(3,4-difluorophenyl)-2-oxoethyl] (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate
CID 7683916
(2-anilino-2-oxoethyl) (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 7042530
[2-(4-methylanilino)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 55309930
[2-(tert-butylcarbamoylamino)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 7254015
[2-(4-fluorophenyl)-2-oxoethyl] (Z)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 2365432
[2-(3-methoxyanilino)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 7254443
[2-[1-(2-methoxyphenyl)ethylamino]-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 42918400
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 2498487
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 55310127
3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-ethylprop-2-enamide
CID 75266195

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylsulfanylphenyl)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(4-methylsulfanylphenyl)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate (CID 41146119) is [2-(4-methylsulfanylphenyl)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(4-methylsulfanylphenyl)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(4-methylsulfanylphenyl)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate is CCOc1cc(/C=C/C(=O)OCC(=O)c2ccc(SC)cc2)cc(Cl)c1OC.
What is the InChIKey of [2-(4-methylsulfanylphenyl)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate?
The InChIKey is DFHOSIWVPLEYLK-BJMVGYQFSA-N. The full InChI is InChI=1S/C21H21ClO5S/c1-4-26-19-12-14(11-17(22)21(19)25-2)5-10-20(24)27-13-18(23)15-6-8-16(28-3)9-7-15/h5-12H,4,13H2,1-3H3/b10-5+.
What are the key properties of [2-(4-methylsulfanylphenyl)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate?
[2-(4-methylsulfanylphenyl)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate has a molecular weight of 420.91 g/mol, XLogP of 4.91, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylsulfanylphenyl)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 41146119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).