[2-(benzylamino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate

C25H23NO4 — CID 2092426

IUPAC[2-(benzylamino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
SMILESCOc1ccccc1/C=C(/C(=O)OCC(=O)NCc1ccccc1)c1ccccc1
InChIInChI=1S/C25H23NO4/c1-29-23-15-9-8-14-21(23)16-22(20-12-6-3-7-13-20)25(28)30-18-24(27)26-17-19-10-4-2-5-11-19/h2-16H,17-18H2,1H3,(H,26,27)/b22-16+
InChIKeyRJLAPSOVENGNIF-CJLVFECKSA-N
MW401.46 g/mol
LogP4.10
Rot. Bonds8

About [2-(benzylamino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate

[2-(benzylamino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate (PubChem CID 2092426) has the molecular formula C25H23NO4 and a molecular weight of 401.46 g/mol. Its IUPAC name is [2-(benzylamino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-(benzylamino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
PubChem CID2092426
Molecular FormulaC25H23NO4
Molecular Weight401.46 g/mol
Exact Mass401.16
IUPAC Name[2-(benzylamino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
SMILESCOc1ccccc1/C=C(/C(=O)OCC(=O)NCc1ccccc1)c1ccccc1
InChIInChI=1S/C25H23NO4/c1-29-23-15-9-8-14-21(23)16-22(20-12-6-3-7-13-20)25(28)30-18-24(27)26-17-19-10-4-2-5-11-19/h2-16H,17-18H2,1H3,(H,26,27)/b22-16+
InChIKeyRJLAPSOVENGNIF-CJLVFECKSA-N
XLogP4.10
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 54.10
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate?
The IUPAC name of [2-(benzylamino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate (CID 2092426) is [2-(benzylamino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate.
What is the SMILES notation for [2-(benzylamino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate?
The canonical SMILES for [2-(benzylamino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate is COc1ccccc1/C=C(/C(=O)OCC(=O)NCc1ccccc1)c1ccccc1.
What is the InChIKey of [2-(benzylamino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate?
The InChIKey is RJLAPSOVENGNIF-CJLVFECKSA-N. The full InChI is InChI=1S/C25H23NO4/c1-29-23-15-9-8-14-21(23)16-22(20-12-6-3-7-13-20)25(28)30-18-24(27)26-17-19-10-4-2-5-11-19/h2-16H,17-18H2,1H3,(H,26,27)/b22-16+.
What are the key properties of [2-(benzylamino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate?
[2-(benzylamino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate has a molecular weight of 401.46 g/mol, XLogP of 4.10, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate is sourced from PubChem (CID 2092426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).