[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate

C20H17ClN2O5 — CID 7949584

IUPAC[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(OC)c(/C=C/C(=O)OCC(=O)Nc2cc(Cl)ccc2C#N)c1
InChIInChI=1S/C20H17ClN2O5/c1-26-16-6-7-18(27-2)13(9-16)4-8-20(25)28-12-19(24)23-17-10-15(21)5-3-14(17)11-22/h3-10H,12H2,1-2H3,(H,23,24)/b8-4+
InChIKeySHILFXPLJIHXFH-XBXARRHUSA-N
MW400.82 g/mol
LogP3.42
Rot. Bonds7

About [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate

[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate (PubChem CID 7949584) has the molecular formula C20H17ClN2O5 and a molecular weight of 400.82 g/mol. Its IUPAC name is [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
PubChem CID7949584
Molecular FormulaC20H17ClN2O5
Molecular Weight400.82 g/mol
Exact Mass400.08
IUPAC Name[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(OC)c(/C=C/C(=O)OCC(=O)Nc2cc(Cl)ccc2C#N)c1
InChIInChI=1S/C20H17ClN2O5/c1-26-16-6-7-18(27-2)13(9-16)4-8-20(25)28-12-19(24)23-17-10-15(21)5-3-14(17)11-22/h3-10H,12H2,1-2H3,(H,23,24)/b8-4+
InChIKeySHILFXPLJIHXFH-XBXARRHUSA-N
XLogP3.42
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.82
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7949456
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2,5-dimethoxybenzoate
CID 7586763
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 7791018
[2-(2,4-dimethoxyanilino)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 2613632
[2-(4-chlorophenyl)-2-oxoethyl] 3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 3597568
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 8663880
[2-(3,4-difluoroanilino)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7653913
[2-(4-acetylanilino)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7653984
[2-(2-cyanoethylamino)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7949448
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 29142984
[2-(3-chlorophenyl)-2-oxoethyl] 3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 4990555
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7949484

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate (CID 7949584) is [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate is COc1ccc(OC)c(/C=C/C(=O)OCC(=O)Nc2cc(Cl)ccc2C#N)c1.
What is the InChIKey of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate?
The InChIKey is SHILFXPLJIHXFH-XBXARRHUSA-N. The full InChI is InChI=1S/C20H17ClN2O5/c1-26-16-6-7-18(27-2)13(9-16)4-8-20(25)28-12-19(24)23-17-10-15(21)5-3-14(17)11-22/h3-10H,12H2,1-2H3,(H,23,24)/b8-4+.
What are the key properties of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate?
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate has a molecular weight of 400.82 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7949584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).