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

C21H20ClNO6 — CID 7757671

IUPAC[2-(3-acetylanilino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)Nc2cccc(C(C)=O)c2)cc(Cl)c1OC
InChIInChI=1S/C21H20ClNO6/c1-13(24)15-5-4-6-16(11-15)23-19(25)12-29-20(26)8-7-14-9-17(22)21(28-3)18(10-14)27-2/h4-11H,12H2,1-3H3,(H,23,25)/b8-7+
InChIKeyMUIKEUZAPCPFOQ-BQYQJAHWSA-N
MW417.85 g/mol
LogP3.75
Rot. Bonds8

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

[2-(3-acetylanilino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate (PubChem CID 7757671) has the molecular formula C21H20ClNO6 and a molecular weight of 417.85 g/mol. Its IUPAC name is [2-(3-acetylanilino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(3-acetylanilino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
PubChem CID7757671
Molecular FormulaC21H20ClNO6
Molecular Weight417.85 g/mol
Exact Mass417.10
IUPAC Name[2-(3-acetylanilino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)Nc2cccc(C(C)=O)c2)cc(Cl)c1OC
InChIInChI=1S/C21H20ClNO6/c1-13(24)15-5-4-6-16(11-15)23-19(25)12-29-20(26)8-7-14-9-17(22)21(28-3)18(10-14)27-2/h4-11H,12H2,1-3H3,(H,23,25)/b8-7+
InChIKeyMUIKEUZAPCPFOQ-BQYQJAHWSA-N
XLogP3.75
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.85
LogP ≤ 53.75
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-anilino-2-oxoethyl) (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 2492877
[2-(3-acetylanilino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 71823289
dimethyl 5-[[2-[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzene-1,3-dicarboxylate
CID 41070385
[2-(3-methylanilino)-2-oxoethyl] (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate
CID 7683997
[2-(3-methoxyanilino)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 7254443
[2-(3-acetylanilino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
CID 7880924
(2-anilino-2-oxoethyl) (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 7042530
[2-(3-acetylanilino)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 2348255
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 8955118
[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 16593288
[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 71823175
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 7757602

Frequently Asked Questions

What is the IUPAC name of [2-(3-acetylanilino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(3-acetylanilino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate (CID 7757671) is [2-(3-acetylanilino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(3-acetylanilino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(3-acetylanilino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)OCC(=O)Nc2cccc(C(C)=O)c2)cc(Cl)c1OC.
What is the InChIKey of [2-(3-acetylanilino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate?
The InChIKey is MUIKEUZAPCPFOQ-BQYQJAHWSA-N. The full InChI is InChI=1S/C21H20ClNO6/c1-13(24)15-5-4-6-16(11-15)23-19(25)12-29-20(26)8-7-14-9-17(22)21(28-3)18(10-14)27-2/h4-11H,12H2,1-3H3,(H,23,25)/b8-7+.
What are the key properties of [2-(3-acetylanilino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate?
[2-(3-acetylanilino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate has a molecular weight of 417.85 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-acetylanilino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7757671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).