[2-(3-methylanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate

C18H16ClNO3 — CID 7868050

IUPAC[2-(3-methylanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
SMILESCc1cccc(NC(=O)COC(=O)/C=C/c2ccc(Cl)cc2)c1
InChIInChI=1S/C18H16ClNO3/c1-13-3-2-4-16(11-13)20-17(21)12-23-18(22)10-7-14-5-8-15(19)9-6-14/h2-11H,12H2,1H3,(H,20,21)/b10-7+
InChIKeySIIBYMVPPGCGPG-JXMROGBWSA-N
MW329.78 g/mol
LogP3.84
Rot. Bonds5

About [2-(3-methylanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate

[2-(3-methylanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate (PubChem CID 7868050) has the molecular formula C18H16ClNO3 and a molecular weight of 329.78 g/mol. Its IUPAC name is [2-(3-methylanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(3-methylanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
PubChem CID7868050
Molecular FormulaC18H16ClNO3
Molecular Weight329.78 g/mol
Exact Mass329.08
IUPAC Name[2-(3-methylanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
SMILESCc1cccc(NC(=O)COC(=O)/C=C/c2ccc(Cl)cc2)c1
InChIInChI=1S/C18H16ClNO3/c1-13-3-2-4-16(11-13)20-17(21)12-23-18(22)10-7-14-5-8-15(19)9-6-14/h2-11H,12H2,1H3,(H,20,21)/b10-7+
InChIKeySIIBYMVPPGCGPG-JXMROGBWSA-N
XLogP3.84
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.78
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-chloroanilino)-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7883197
[2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2516068
(2-anilino-2-oxoethyl) (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2343081
[2-(3-bromoanilino)-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 7187536
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-(4-chlorophenyl)prop-2-enoate
CID 71953447
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7874260
[2-(3-methylanilino)-2-oxoethyl] 3-(3-methoxyphenyl)prop-2-enoate
CID 71823238
(2-anilino-2-oxoethyl) 3-(4-methylphenyl)prop-2-enoate
CID 725024
[2-(3,5-dimethoxyanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2516516
[2-(3-acetylanilino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
CID 7880924
[2-(3,5-dimethylanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 2509209
[2-(3-methylanilino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 7850073

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate?
The IUPAC name of [2-(3-methylanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate (CID 7868050) is [2-(3-methylanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate.
What is the SMILES notation for [2-(3-methylanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate?
The canonical SMILES for [2-(3-methylanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate is Cc1cccc(NC(=O)COC(=O)/C=C/c2ccc(Cl)cc2)c1.
What is the InChIKey of [2-(3-methylanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate?
The InChIKey is SIIBYMVPPGCGPG-JXMROGBWSA-N. The full InChI is InChI=1S/C18H16ClNO3/c1-13-3-2-4-16(11-13)20-17(21)12-23-18(22)10-7-14-5-8-15(19)9-6-14/h2-11H,12H2,1H3,(H,20,21)/b10-7+.
What are the key properties of [2-(3-methylanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate?
[2-(3-methylanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate has a molecular weight of 329.78 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 7868050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).