[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (E)-3-(2-chlorophenyl)prop-2-enoate

C15H15ClN2O4 — CID 7786945

IUPAC[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
SMILESC=CCNC(=O)NC(=O)COC(=O)/C=C/c1ccccc1Cl
InChIInChI=1S/C15H15ClN2O4/c1-2-9-17-15(21)18-13(19)10-22-14(20)8-7-11-5-3-4-6-12(11)16/h2-8H,1,9-10H2,(H2,17,18,19,21)/b8-7+
InChIKeyWFDRRAIATGAFQZ-BQYQJAHWSA-N
MW322.75 g/mol
LogP1.91
Rot. Bonds6

About [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (E)-3-(2-chlorophenyl)prop-2-enoate

[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (E)-3-(2-chlorophenyl)prop-2-enoate (PubChem CID 7786945) has the molecular formula C15H15ClN2O4 and a molecular weight of 322.75 g/mol. Its IUPAC name is [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (E)-3-(2-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
PubChem CID7786945
Molecular FormulaC15H15ClN2O4
Molecular Weight322.75 g/mol
Exact Mass322.07
IUPAC Name[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
SMILESC=CCNC(=O)NC(=O)COC(=O)/C=C/c1ccccc1Cl
InChIInChI=1S/C15H15ClN2O4/c1-2-9-17-15(21)18-13(19)10-22-14(20)8-7-11-5-3-4-6-12(11)16/h2-8H,1,9-10H2,(H2,17,18,19,21)/b8-7+
InChIKeyWFDRRAIATGAFQZ-BQYQJAHWSA-N
XLogP1.91
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.75
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 2511839
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (E)-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 41358904
[2-oxo-2-(propylamino)ethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 2413557
[2-(2,6-dichloroanilino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 6219278
[2-(2-cyanoethylamino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 8022261
[2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 3-(2-chlorophenyl)prop-2-enoate
CID 7042621
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-chlorobenzoate
CID 2628119
amino (E)-3-(2-chlorophenyl)prop-2-enoate
CID 10012953
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 7531932
[2-(naphthalen-2-ylamino)-2-oxoethyl] 3-(2-chlorophenyl)prop-2-enoate
CID 4130849
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 7787075
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-(2-chlorophenyl)prop-2-enoate
CID 1411585

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (E)-3-(2-chlorophenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (E)-3-(2-chlorophenyl)prop-2-enoate (CID 7786945) is [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (E)-3-(2-chlorophenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (E)-3-(2-chlorophenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (E)-3-(2-chlorophenyl)prop-2-enoate is C=CCNC(=O)NC(=O)COC(=O)/C=C/c1ccccc1Cl.
What is the InChIKey of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (E)-3-(2-chlorophenyl)prop-2-enoate?
The InChIKey is WFDRRAIATGAFQZ-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H15ClN2O4/c1-2-9-17-15(21)18-13(19)10-22-14(20)8-7-11-5-3-4-6-12(11)16/h2-8H,1,9-10H2,(H2,17,18,19,21)/b8-7+.
What are the key properties of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (E)-3-(2-chlorophenyl)prop-2-enoate?
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (E)-3-(2-chlorophenyl)prop-2-enoate has a molecular weight of 322.75 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (E)-3-(2-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 7786945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).