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

C21H19ClN2O4 — CID 7675857

IUPAC[2-(cyclopropylcarbamoylamino)-2-oxoethyl] (E)-2-(4-chlorophenyl)-3-phenylprop-2-enoate
SMILESO=C(COC(=O)/C(=C/c1ccccc1)c1ccc(Cl)cc1)NC(=O)NC1CC1
InChIInChI=1S/C21H19ClN2O4/c22-16-8-6-15(7-9-16)18(12-14-4-2-1-3-5-14)20(26)28-13-19(25)24-21(27)23-17-10-11-17/h1-9,12,17H,10-11,13H2,(H2,23,24,25,27)/b18-12+
InChIKeyOYSLHODIVIWQLX-LDADJPATSA-N
MW398.85 g/mol
LogP3.41
Rot. Bonds6

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

[2-(cyclopropylcarbamoylamino)-2-oxoethyl] (E)-2-(4-chlorophenyl)-3-phenylprop-2-enoate (PubChem CID 7675857) has the molecular formula C21H19ClN2O4 and a molecular weight of 398.85 g/mol. Its IUPAC name is [2-(cyclopropylcarbamoylamino)-2-oxoethyl] (E)-2-(4-chlorophenyl)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-(cyclopropylcarbamoylamino)-2-oxoethyl] (E)-2-(4-chlorophenyl)-3-phenylprop-2-enoate
PubChem CID7675857
Molecular FormulaC21H19ClN2O4
Molecular Weight398.85 g/mol
Exact Mass398.10
IUPAC Name[2-(cyclopropylcarbamoylamino)-2-oxoethyl] (E)-2-(4-chlorophenyl)-3-phenylprop-2-enoate
SMILESO=C(COC(=O)/C(=C/c1ccccc1)c1ccc(Cl)cc1)NC(=O)NC1CC1
InChIInChI=1S/C21H19ClN2O4/c22-16-8-6-15(7-9-16)18(12-14-4-2-1-3-5-14)20(26)28-13-19(25)24-21(27)23-17-10-11-17/h1-9,12,17H,10-11,13H2,(H2,23,24,25,27)/b18-12+
InChIKeyOYSLHODIVIWQLX-LDADJPATSA-N
XLogP3.41
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(methylamino)-2-oxoethyl] (E)-2-(4-chlorophenyl)-3-phenylprop-2-enoate
CID 7675877
[2-(2-acetylhydrazinyl)-2-oxoethyl] (E)-2-(4-chlorophenyl)-3-phenylprop-2-enoate
CID 7675858
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 8579597
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 3-chlorobenzoate
CID 7838563
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 8815839
2-(dimethylamino)ethyl (E)-2-(4-chlorophenyl)-3-phenylprop-2-enoate
CID 97301971
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate
CID 8660788
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 2520948
(2-amino-2-oxoethyl) (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate
CID 2599764
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 2-hydroxybenzoate
CID 7797585
[2-(cyclopropylamino)-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate
CID 2630625
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 8841947

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylcarbamoylamino)-2-oxoethyl] (E)-2-(4-chlorophenyl)-3-phenylprop-2-enoate?
The IUPAC name of [2-(cyclopropylcarbamoylamino)-2-oxoethyl] (E)-2-(4-chlorophenyl)-3-phenylprop-2-enoate (CID 7675857) is [2-(cyclopropylcarbamoylamino)-2-oxoethyl] (E)-2-(4-chlorophenyl)-3-phenylprop-2-enoate.
What is the SMILES notation for [2-(cyclopropylcarbamoylamino)-2-oxoethyl] (E)-2-(4-chlorophenyl)-3-phenylprop-2-enoate?
The canonical SMILES for [2-(cyclopropylcarbamoylamino)-2-oxoethyl] (E)-2-(4-chlorophenyl)-3-phenylprop-2-enoate is O=C(COC(=O)/C(=C/c1ccccc1)c1ccc(Cl)cc1)NC(=O)NC1CC1.
What is the InChIKey of [2-(cyclopropylcarbamoylamino)-2-oxoethyl] (E)-2-(4-chlorophenyl)-3-phenylprop-2-enoate?
The InChIKey is OYSLHODIVIWQLX-LDADJPATSA-N. The full InChI is InChI=1S/C21H19ClN2O4/c22-16-8-6-15(7-9-16)18(12-14-4-2-1-3-5-14)20(26)28-13-19(25)24-21(27)23-17-10-11-17/h1-9,12,17H,10-11,13H2,(H2,23,24,25,27)/b18-12+.
What are the key properties of [2-(cyclopropylcarbamoylamino)-2-oxoethyl] (E)-2-(4-chlorophenyl)-3-phenylprop-2-enoate?
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] (E)-2-(4-chlorophenyl)-3-phenylprop-2-enoate has a molecular weight of 398.85 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylcarbamoylamino)-2-oxoethyl] (E)-2-(4-chlorophenyl)-3-phenylprop-2-enoate is sourced from PubChem (CID 7675857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).