[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(3-chlorophenyl)prop-2-enoate

C25H22ClNO3 — CID 3925600

IUPAC[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(3-chlorophenyl)prop-2-enoate
SMILESCc1cc(C)cc(NC(=O)C(OC(=O)C=Cc2cccc(Cl)c2)c2ccccc2)c1
InChIInChI=1S/C25H22ClNO3/c1-17-13-18(2)15-22(14-17)27-25(29)24(20-8-4-3-5-9-20)30-23(28)12-11-19-7-6-10-21(26)16-19/h3-16,24H,1-2H3,(H,27,29)
InChIKeyFCUJMVGUCJWRBJ-UHFFFAOYSA-N
MW419.91 g/mol
LogP5.89
Rot. Bonds6

About [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(3-chlorophenyl)prop-2-enoate

[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(3-chlorophenyl)prop-2-enoate (PubChem CID 3925600) has the molecular formula C25H22ClNO3 and a molecular weight of 419.91 g/mol. Its IUPAC name is [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(3-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(3-chlorophenyl)prop-2-enoate
PubChem CID3925600
Molecular FormulaC25H22ClNO3
Molecular Weight419.91 g/mol
Exact Mass419.13
IUPAC Name[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(3-chlorophenyl)prop-2-enoate
SMILESCc1cc(C)cc(NC(=O)C(OC(=O)C=Cc2cccc(Cl)c2)c2ccccc2)c1
InChIInChI=1S/C25H22ClNO3/c1-17-13-18(2)15-22(14-17)27-25(29)24(20-8-4-3-5-9-20)30-23(28)12-11-19-7-6-10-21(26)16-19/h3-16,24H,1-2H3,(H,27,29)
InChIKeyFCUJMVGUCJWRBJ-UHFFFAOYSA-N
XLogP5.89
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.91
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(3-chlorophenyl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 16525871
[(1R)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 2436264
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7882958
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 8603883
[(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 7779757
[(1R)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-(4-chlorophenoxy)acetate
CID 2496297
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 7786166
[2-(4-methylanilino)-2-oxo-1-phenylethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
CID 46794103
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 7187582
(E)-5-(3-chlorophenyl)-2-cyano-3-oxo-N-phenylpent-4-enamide
CID 56796628
[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-chloro-5-methylsulfonylbenzoate
CID 16517587
[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8648465

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(3-chlorophenyl)prop-2-enoate?
The IUPAC name of [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(3-chlorophenyl)prop-2-enoate (CID 3925600) is [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(3-chlorophenyl)prop-2-enoate.
What is the SMILES notation for [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(3-chlorophenyl)prop-2-enoate?
The canonical SMILES for [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(3-chlorophenyl)prop-2-enoate is Cc1cc(C)cc(NC(=O)C(OC(=O)C=Cc2cccc(Cl)c2)c2ccccc2)c1.
What is the InChIKey of [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(3-chlorophenyl)prop-2-enoate?
The InChIKey is FCUJMVGUCJWRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClNO3/c1-17-13-18(2)15-22(14-17)27-25(29)24(20-8-4-3-5-9-20)30-23(28)12-11-19-7-6-10-21(26)16-19/h3-16,24H,1-2H3,(H,27,29).
What are the key properties of [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(3-chlorophenyl)prop-2-enoate?
[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(3-chlorophenyl)prop-2-enoate has a molecular weight of 419.91 g/mol, XLogP of 5.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(3-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 3925600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).