[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate

C22H22Cl2N2O6 — CID 28597676

IUPAC[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)NCC(=O)Nc2cccc(Cl)c2C)cc(Cl)c1OC
InChIInChI=1S/C22H22Cl2N2O6/c1-13-15(23)5-4-6-17(13)26-19(27)11-25-20(28)12-32-21(29)8-7-14-9-16(24)22(31-3)18(10-14)30-2/h4-10H,11-12H2,1-3H3,(H,25,28)(H,26,27)/b8-7+
InChIKeyGYVSKDIOARXHRT-BQYQJAHWSA-N
MW481.33 g/mol
LogP3.63
Rot. Bonds9

About [2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate

[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate (PubChem CID 28597676) has the molecular formula C22H22Cl2N2O6 and a molecular weight of 481.33 g/mol. Its IUPAC name is [2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
PubChem CID28597676
Molecular FormulaC22H22Cl2N2O6
Molecular Weight481.33 g/mol
Exact Mass480.09
IUPAC Name[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)NCC(=O)Nc2cccc(Cl)c2C)cc(Cl)c1OC
InChIInChI=1S/C22H22Cl2N2O6/c1-13-15(23)5-4-6-17(13)26-19(27)11-25-20(28)12-32-21(29)8-7-14-9-16(24)22(31-3)18(10-14)30-2/h4-10H,11-12H2,1-3H3,(H,25,28)(H,26,27)/b8-7+
InChIKeyGYVSKDIOARXHRT-BQYQJAHWSA-N
XLogP3.63
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.33
LogP ≤ 53.63
H-Bond Donors ≤ 52
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-2-methylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 4987646
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 2492778
[2-(3-chloro-2-methylanilino)-2-oxoethyl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 7791005
[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 55468705
(2-anilino-2-oxoethyl) (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 2492877
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(3,4-dichlorophenyl)prop-2-enoate
CID 1191653
[2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 2492729
[2-(3-chloro-2-methylanilino)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 1191652
[2-(2-chloro-6-methylanilino)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 75539135
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 7757602
[2-(3-acetylanilino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 7757671
[2-(ethoxycarbonylamino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 2492798

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate (CID 28597676) is [2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)OCC(=O)NCC(=O)Nc2cccc(Cl)c2C)cc(Cl)c1OC.
What is the InChIKey of [2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate?
The InChIKey is GYVSKDIOARXHRT-BQYQJAHWSA-N. The full InChI is InChI=1S/C22H22Cl2N2O6/c1-13-15(23)5-4-6-17(13)26-19(27)11-25-20(28)12-32-21(29)8-7-14-9-16(24)22(31-3)18(10-14)30-2/h4-10H,11-12H2,1-3H3,(H,25,28)(H,26,27)/b8-7+.
What are the key properties of [2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate?
[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate has a molecular weight of 481.33 g/mol, XLogP of 3.63, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 28597676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).