[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate

C20H17ClN2O4 — CID 2381911

IUPAC[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C(\C#N)C(=O)OCC(=O)NCc2ccccc2Cl)cc1
InChIInChI=1S/C20H17ClN2O4/c1-26-17-8-6-14(7-9-17)10-16(11-22)20(25)27-13-19(24)23-12-15-4-2-3-5-18(15)21/h2-10H,12-13H2,1H3,(H,23,24)/b16-10+
InChIKeyQGLVNPIBAZQKPQ-MHWRWJLKSA-N
MW384.82 g/mol
LogP3.12
Rot. Bonds7

About [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate

[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 2381911) has the molecular formula C20H17ClN2O4 and a molecular weight of 384.82 g/mol. Its IUPAC name is [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID2381911
Molecular FormulaC20H17ClN2O4
Molecular Weight384.82 g/mol
Exact Mass384.09
IUPAC Name[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C(\C#N)C(=O)OCC(=O)NCc2ccccc2Cl)cc1
InChIInChI=1S/C20H17ClN2O4/c1-26-17-8-6-14(7-9-17)10-16(11-22)20(25)27-13-19(24)23-12-15-4-2-3-5-18(15)21/h2-10H,12-13H2,1H3,(H,23,24)/b16-10+
InChIKeyQGLVNPIBAZQKPQ-MHWRWJLKSA-N
XLogP3.12
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.82
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate (CID 2381911) is [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate is COc1ccc(/C=C(\C#N)C(=O)OCC(=O)NCc2ccccc2Cl)cc1.
What is the InChIKey of [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is QGLVNPIBAZQKPQ-MHWRWJLKSA-N. The full InChI is InChI=1S/C20H17ClN2O4/c1-26-17-8-6-14(7-9-17)10-16(11-22)20(25)27-13-19(24)23-12-15-4-2-3-5-18(15)21/h2-10H,12-13H2,1H3,(H,23,24)/b16-10+.
What are the key properties of [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate?
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 384.82 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 2381911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).