ethyl 4-[(3-oxo-1,3-diphenylpropyl)amino]benzoate

C24H23NO3 — CID 2931790

IUPACethyl 4-[(3-oxo-1,3-diphenylpropyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(CC(=O)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H23NO3/c1-2-28-24(27)20-13-15-21(16-14-20)25-22(18-9-5-3-6-10-18)17-23(26)19-11-7-4-8-12-19/h3-16,22,25H,2,17H2,1H3
InChIKeyCKTMMZPVWAILRL-UHFFFAOYSA-N
MW373.45 g/mol
LogP5.29
Rot. Bonds8

About ethyl 4-[(3-oxo-1,3-diphenylpropyl)amino]benzoate

ethyl 4-[(3-oxo-1,3-diphenylpropyl)amino]benzoate (PubChem CID 2931790) has the molecular formula C24H23NO3 and a molecular weight of 373.45 g/mol. Its IUPAC name is ethyl 4-[(3-oxo-1,3-diphenylpropyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(3-oxo-1,3-diphenylpropyl)amino]benzoate
PubChem CID2931790
Molecular FormulaC24H23NO3
Molecular Weight373.45 g/mol
Exact Mass373.17
IUPAC Nameethyl 4-[(3-oxo-1,3-diphenylpropyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(CC(=O)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H23NO3/c1-2-28-24(27)20-13-15-21(16-14-20)25-22(18-9-5-3-6-10-18)17-23(26)19-11-7-4-8-12-19/h3-16,22,25H,2,17H2,1H3
InChIKeyCKTMMZPVWAILRL-UHFFFAOYSA-N
XLogP5.29
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.45
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-oxo-1,3-diphenylpropyl)amino]benzoate?
The IUPAC name of ethyl 4-[(3-oxo-1,3-diphenylpropyl)amino]benzoate (CID 2931790) is ethyl 4-[(3-oxo-1,3-diphenylpropyl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(3-oxo-1,3-diphenylpropyl)amino]benzoate?
The canonical SMILES for ethyl 4-[(3-oxo-1,3-diphenylpropyl)amino]benzoate is CCOC(=O)c1ccc(NC(CC(=O)c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of ethyl 4-[(3-oxo-1,3-diphenylpropyl)amino]benzoate?
The InChIKey is CKTMMZPVWAILRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO3/c1-2-28-24(27)20-13-15-21(16-14-20)25-22(18-9-5-3-6-10-18)17-23(26)19-11-7-4-8-12-19/h3-16,22,25H,2,17H2,1H3.
What are the key properties of ethyl 4-[(3-oxo-1,3-diphenylpropyl)amino]benzoate?
ethyl 4-[(3-oxo-1,3-diphenylpropyl)amino]benzoate has a molecular weight of 373.45 g/mol, XLogP of 5.29, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-oxo-1,3-diphenylpropyl)amino]benzoate is sourced from PubChem (CID 2931790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).