ethyl (E)-2-(N,N'-diphenylcarbamimidoyl)-3-hydroxy-3-phenylprop-2-enoate

C24H22N2O3 — CID 137292161

IUPACethyl (E)-2-(N,N'-diphenylcarbamimidoyl)-3-hydroxy-3-phenylprop-2-enoate
SMILESCCOC(=O)C(/C(=N\c1ccccc1)Nc1ccccc1)=C(/O)c1ccccc1
InChIInChI=1S/C24H22N2O3/c1-2-29-24(28)21(22(27)18-12-6-3-7-13-18)23(25-19-14-8-4-9-15-19)26-20-16-10-5-11-17-20/h3-17,27H,2H2,1H3,(H,25,26)/b22-21+
InChIKeyRUEVJURCDYCIAL-QURGRASLSA-N
MW386.45 g/mol
LogP5.36
Rot. Bonds6

About ethyl (E)-2-(N,N'-diphenylcarbamimidoyl)-3-hydroxy-3-phenylprop-2-enoate

ethyl (E)-2-(N,N'-diphenylcarbamimidoyl)-3-hydroxy-3-phenylprop-2-enoate (PubChem CID 137292161) has the molecular formula C24H22N2O3 and a molecular weight of 386.45 g/mol. Its IUPAC name is ethyl (E)-2-(N,N'-diphenylcarbamimidoyl)-3-hydroxy-3-phenylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-(N,N'-diphenylcarbamimidoyl)-3-hydroxy-3-phenylprop-2-enoate
PubChem CID137292161
Molecular FormulaC24H22N2O3
Molecular Weight386.45 g/mol
Exact Mass386.16
IUPAC Nameethyl (E)-2-(N,N'-diphenylcarbamimidoyl)-3-hydroxy-3-phenylprop-2-enoate
SMILESCCOC(=O)C(/C(=N\c1ccccc1)Nc1ccccc1)=C(/O)c1ccccc1
InChIInChI=1S/C24H22N2O3/c1-2-29-24(28)21(22(27)18-12-6-3-7-13-18)23(25-19-14-8-4-9-15-19)26-20-16-10-5-11-17-20/h3-17,27H,2H2,1H3,(H,25,26)/b22-21+
InChIKeyRUEVJURCDYCIAL-QURGRASLSA-N
XLogP5.36
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.45
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-(N,N'-diphenylcarbamimidoyl)-3-hydroxy-3-phenylprop-2-enoate?
The IUPAC name of ethyl (E)-2-(N,N'-diphenylcarbamimidoyl)-3-hydroxy-3-phenylprop-2-enoate (CID 137292161) is ethyl (E)-2-(N,N'-diphenylcarbamimidoyl)-3-hydroxy-3-phenylprop-2-enoate.
What is the SMILES notation for ethyl (E)-2-(N,N'-diphenylcarbamimidoyl)-3-hydroxy-3-phenylprop-2-enoate?
The canonical SMILES for ethyl (E)-2-(N,N'-diphenylcarbamimidoyl)-3-hydroxy-3-phenylprop-2-enoate is CCOC(=O)C(/C(=N\c1ccccc1)Nc1ccccc1)=C(/O)c1ccccc1.
What is the InChIKey of ethyl (E)-2-(N,N'-diphenylcarbamimidoyl)-3-hydroxy-3-phenylprop-2-enoate?
The InChIKey is RUEVJURCDYCIAL-QURGRASLSA-N. The full InChI is InChI=1S/C24H22N2O3/c1-2-29-24(28)21(22(27)18-12-6-3-7-13-18)23(25-19-14-8-4-9-15-19)26-20-16-10-5-11-17-20/h3-17,27H,2H2,1H3,(H,25,26)/b22-21+.
What are the key properties of ethyl (E)-2-(N,N'-diphenylcarbamimidoyl)-3-hydroxy-3-phenylprop-2-enoate?
ethyl (E)-2-(N,N'-diphenylcarbamimidoyl)-3-hydroxy-3-phenylprop-2-enoate has a molecular weight of 386.45 g/mol, XLogP of 5.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-(N,N'-diphenylcarbamimidoyl)-3-hydroxy-3-phenylprop-2-enoate is sourced from PubChem (CID 137292161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).