ethyl 3-oxo-3-[(4-phenylbenzoyl)amino]propanoate

C18H17NO4 — CID 174612575

IUPACethyl 3-oxo-3-[(4-phenylbenzoyl)amino]propanoate
SMILESCCOC(=O)CC(=O)NC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C18H17NO4/c1-2-23-17(21)12-16(20)19-18(22)15-10-8-14(9-11-15)13-6-4-3-5-7-13/h3-11H,2,12H2,1H3,(H,19,20,22)
InChIKeyPLWUIPZVHBTWHY-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.56
Rot. Bonds5

About ethyl 3-oxo-3-[(4-phenylbenzoyl)amino]propanoate

ethyl 3-oxo-3-[(4-phenylbenzoyl)amino]propanoate (PubChem CID 174612575) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is ethyl 3-oxo-3-[(4-phenylbenzoyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-oxo-3-[(4-phenylbenzoyl)amino]propanoate
PubChem CID174612575
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Nameethyl 3-oxo-3-[(4-phenylbenzoyl)amino]propanoate
SMILESCCOC(=O)CC(=O)NC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C18H17NO4/c1-2-23-17(21)12-16(20)19-18(22)15-10-8-14(9-11-15)13-6-4-3-5-7-13/h3-11H,2,12H2,1H3,(H,19,20,22)
InChIKeyPLWUIPZVHBTWHY-UHFFFAOYSA-N
XLogP2.56
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-3-[(4-phenylbenzoyl)amino]propanoate?
The IUPAC name of ethyl 3-oxo-3-[(4-phenylbenzoyl)amino]propanoate (CID 174612575) is ethyl 3-oxo-3-[(4-phenylbenzoyl)amino]propanoate.
What is the SMILES notation for ethyl 3-oxo-3-[(4-phenylbenzoyl)amino]propanoate?
The canonical SMILES for ethyl 3-oxo-3-[(4-phenylbenzoyl)amino]propanoate is CCOC(=O)CC(=O)NC(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of ethyl 3-oxo-3-[(4-phenylbenzoyl)amino]propanoate?
The InChIKey is PLWUIPZVHBTWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4/c1-2-23-17(21)12-16(20)19-18(22)15-10-8-14(9-11-15)13-6-4-3-5-7-13/h3-11H,2,12H2,1H3,(H,19,20,22).
What are the key properties of ethyl 3-oxo-3-[(4-phenylbenzoyl)amino]propanoate?
ethyl 3-oxo-3-[(4-phenylbenzoyl)amino]propanoate has a molecular weight of 311.34 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-3-[(4-phenylbenzoyl)amino]propanoate is sourced from PubChem (CID 174612575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).