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

C19H16ClNO4 — CID 2453280

IUPAC[2-oxo-2-[(2-phenylacetyl)amino]ethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccccc1Cl)NC(=O)Cc1ccccc1
InChIInChI=1S/C19H16ClNO4/c20-16-9-5-4-8-15(16)10-11-19(24)25-13-18(23)21-17(22)12-14-6-2-1-3-7-14/h1-11H,12-13H2,(H,21,22,23)/b11-10+
InChIKeyMVBHVIBRDKGHCB-ZHACJKMWSA-N
MW357.79 g/mol
LogP2.78
Rot. Bonds6

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

[2-oxo-2-[(2-phenylacetyl)amino]ethyl] (E)-3-(2-chlorophenyl)prop-2-enoate (PubChem CID 2453280) has the molecular formula C19H16ClNO4 and a molecular weight of 357.79 g/mol. Its IUPAC name is [2-oxo-2-[(2-phenylacetyl)amino]ethyl] (E)-3-(2-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-[(2-phenylacetyl)amino]ethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
PubChem CID2453280
Molecular FormulaC19H16ClNO4
Molecular Weight357.79 g/mol
Exact Mass357.08
IUPAC Name[2-oxo-2-[(2-phenylacetyl)amino]ethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccccc1Cl)NC(=O)Cc1ccccc1
InChIInChI=1S/C19H16ClNO4/c20-16-9-5-4-8-15(16)10-11-19(24)25-13-18(23)21-17(22)12-14-6-2-1-3-7-14/h1-11H,12-13H2,(H,21,22,23)/b11-10+
InChIKeyMVBHVIBRDKGHCB-ZHACJKMWSA-N
XLogP2.78
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.79
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(2-phenylacetyl)amino]ethyl] (E)-3-(2-chlorophenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-[(2-phenylacetyl)amino]ethyl] (E)-3-(2-chlorophenyl)prop-2-enoate (CID 2453280) is [2-oxo-2-[(2-phenylacetyl)amino]ethyl] (E)-3-(2-chlorophenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-[(2-phenylacetyl)amino]ethyl] (E)-3-(2-chlorophenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-[(2-phenylacetyl)amino]ethyl] (E)-3-(2-chlorophenyl)prop-2-enoate is O=C(COC(=O)/C=C/c1ccccc1Cl)NC(=O)Cc1ccccc1.
What is the InChIKey of [2-oxo-2-[(2-phenylacetyl)amino]ethyl] (E)-3-(2-chlorophenyl)prop-2-enoate?
The InChIKey is MVBHVIBRDKGHCB-ZHACJKMWSA-N. The full InChI is InChI=1S/C19H16ClNO4/c20-16-9-5-4-8-15(16)10-11-19(24)25-13-18(23)21-17(22)12-14-6-2-1-3-7-14/h1-11H,12-13H2,(H,21,22,23)/b11-10+.
What are the key properties of [2-oxo-2-[(2-phenylacetyl)amino]ethyl] (E)-3-(2-chlorophenyl)prop-2-enoate?
[2-oxo-2-[(2-phenylacetyl)amino]ethyl] (E)-3-(2-chlorophenyl)prop-2-enoate has a molecular weight of 357.79 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(2-phenylacetyl)amino]ethyl] (E)-3-(2-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 2453280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).