[2-(methylamino)-2-oxoethyl] (E)-2-(4-chlorophenyl)-3-phenylprop-2-enoate

C18H16ClNO3 — CID 7675877

IUPAC[2-(methylamino)-2-oxoethyl] (E)-2-(4-chlorophenyl)-3-phenylprop-2-enoate
SMILESCNC(=O)COC(=O)/C(=C/c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C18H16ClNO3/c1-20-17(21)12-23-18(22)16(11-13-5-3-2-4-6-13)14-7-9-15(19)10-8-14/h2-11H,12H2,1H3,(H,20,21)/b16-11+
InChIKeyQHDYZOQRUZIKTH-LFIBNONCSA-N
MW329.78 g/mol
LogP3.17
Rot. Bonds5

About [2-(methylamino)-2-oxoethyl] (E)-2-(4-chlorophenyl)-3-phenylprop-2-enoate

[2-(methylamino)-2-oxoethyl] (E)-2-(4-chlorophenyl)-3-phenylprop-2-enoate (PubChem CID 7675877) has the molecular formula C18H16ClNO3 and a molecular weight of 329.78 g/mol. Its IUPAC name is [2-(methylamino)-2-oxoethyl] (E)-2-(4-chlorophenyl)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-(methylamino)-2-oxoethyl] (E)-2-(4-chlorophenyl)-3-phenylprop-2-enoate
PubChem CID7675877
Molecular FormulaC18H16ClNO3
Molecular Weight329.78 g/mol
Exact Mass329.08
IUPAC Name[2-(methylamino)-2-oxoethyl] (E)-2-(4-chlorophenyl)-3-phenylprop-2-enoate
SMILESCNC(=O)COC(=O)/C(=C/c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C18H16ClNO3/c1-20-17(21)12-23-18(22)16(11-13-5-3-2-4-6-13)14-7-9-15(19)10-8-14/h2-11H,12H2,1H3,(H,20,21)/b16-11+
InChIKeyQHDYZOQRUZIKTH-LFIBNONCSA-N
XLogP3.17
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 ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-acetylhydrazinyl)-2-oxoethyl] (E)-2-(4-chlorophenyl)-3-phenylprop-2-enoate
CID 7675858
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] (E)-2-(4-chlorophenyl)-3-phenylprop-2-enoate
CID 7675857
2-(dimethylamino)ethyl (E)-2-(4-chlorophenyl)-3-phenylprop-2-enoate
CID 97301971
[2-oxo-2-(propylamino)ethyl] (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate
CID 2599727
2-hydroxyethyl (Z)-2,3-diphenylprop-2-enoate
CID 173477816
(2-amino-2-oxoethyl) (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate
CID 2599764
(Z)-2-(4-chlorophenyl)-3-phenylprop-2-enoate
CID 7063195
[2-(4-chlorophenyl)-2-oxoethyl] 3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 3374107
methyl (E)-2-(4-chlorobenzoyl)-3-phenylprop-2-enoate
CID 24808600
[2-(methylamino)-2-oxoethyl] benzoate
CID 14033068
methyl (E)-3-(3-chlorophenyl)-2-phenylprop-2-enoate
CID 25192532
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl (E)-2-(4-chlorophenyl)-3-phenylprop-2-enoate
CID 16509905

Frequently Asked Questions

What is the IUPAC name of [2-(methylamino)-2-oxoethyl] (E)-2-(4-chlorophenyl)-3-phenylprop-2-enoate?
The IUPAC name of [2-(methylamino)-2-oxoethyl] (E)-2-(4-chlorophenyl)-3-phenylprop-2-enoate (CID 7675877) is [2-(methylamino)-2-oxoethyl] (E)-2-(4-chlorophenyl)-3-phenylprop-2-enoate.
What is the SMILES notation for [2-(methylamino)-2-oxoethyl] (E)-2-(4-chlorophenyl)-3-phenylprop-2-enoate?
The canonical SMILES for [2-(methylamino)-2-oxoethyl] (E)-2-(4-chlorophenyl)-3-phenylprop-2-enoate is CNC(=O)COC(=O)/C(=C/c1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of [2-(methylamino)-2-oxoethyl] (E)-2-(4-chlorophenyl)-3-phenylprop-2-enoate?
The InChIKey is QHDYZOQRUZIKTH-LFIBNONCSA-N. The full InChI is InChI=1S/C18H16ClNO3/c1-20-17(21)12-23-18(22)16(11-13-5-3-2-4-6-13)14-7-9-15(19)10-8-14/h2-11H,12H2,1H3,(H,20,21)/b16-11+.
What are the key properties of [2-(methylamino)-2-oxoethyl] (E)-2-(4-chlorophenyl)-3-phenylprop-2-enoate?
[2-(methylamino)-2-oxoethyl] (E)-2-(4-chlorophenyl)-3-phenylprop-2-enoate has a molecular weight of 329.78 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylamino)-2-oxoethyl] (E)-2-(4-chlorophenyl)-3-phenylprop-2-enoate is sourced from PubChem (CID 7675877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).