[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate

C22H23Cl2NO5 — CID 55310127

IUPAC[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
SMILESCCOc1cc(/C=C/C(=O)OCC(=O)NC(C)c2ccc(Cl)cc2)cc(Cl)c1OC
InChIInChI=1S/C22H23Cl2NO5/c1-4-29-19-12-15(11-18(24)22(19)28-3)5-10-21(27)30-13-20(26)25-14(2)16-6-8-17(23)9-7-16/h5-12,14H,4,13H2,1-3H3,(H,25,26)/b10-5+
InChIKeyDAZVZJXMSASVFY-BJMVGYQFSA-N
MW452.33 g/mol
LogP4.83
Rot. Bonds9

About [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate

[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate (PubChem CID 55310127) has the molecular formula C22H23Cl2NO5 and a molecular weight of 452.33 g/mol. Its IUPAC name is [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
PubChem CID55310127
Molecular FormulaC22H23Cl2NO5
Molecular Weight452.33 g/mol
Exact Mass451.10
IUPAC Name[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
SMILESCCOc1cc(/C=C/C(=O)OCC(=O)NC(C)c2ccc(Cl)cc2)cc(Cl)c1OC
InChIInChI=1S/C22H23Cl2NO5/c1-4-29-19-12-15(11-18(24)22(19)28-3)5-10-21(27)30-13-20(26)25-14(2)16-6-8-17(23)9-7-16/h5-12,14H,4,13H2,1-3H3,(H,25,26)/b10-5+
InChIKeyDAZVZJXMSASVFY-BJMVGYQFSA-N
XLogP4.83
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.33
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 2498487
[2-[1-(2-methoxyphenyl)ethylamino]-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 42918400
[2-(ethylamino)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 2498346
(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-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7253682
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 41146129
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 7787327
[2-(3-methoxyanilino)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 7254443
[2-(2-chlorophenyl)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 7254078
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7883352

Frequently Asked Questions

What is the IUPAC name of [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate (CID 55310127) is [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate is CCOc1cc(/C=C/C(=O)OCC(=O)NC(C)c2ccc(Cl)cc2)cc(Cl)c1OC.
What is the InChIKey of [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate?
The InChIKey is DAZVZJXMSASVFY-BJMVGYQFSA-N. The full InChI is InChI=1S/C22H23Cl2NO5/c1-4-29-19-12-15(11-18(24)22(19)28-3)5-10-21(27)30-13-20(26)25-14(2)16-6-8-17(23)9-7-16/h5-12,14H,4,13H2,1-3H3,(H,25,26)/b10-5+.
What are the key properties of [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate?
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate has a molecular weight of 452.33 g/mol, XLogP of 4.83, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 55310127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).