ethyl [(2-oxo-1,2-diphenylethylidene)amino] carbonate

C17H15NO4 — CID 2738122

IUPACethyl [(2-oxo-1,2-diphenylethylidene)amino] carbonate
SMILESCCOC(=O)ON=C(C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C17H15NO4/c1-2-21-17(20)22-18-15(13-9-5-3-6-10-13)16(19)14-11-7-4-8-12-14/h3-12H,2H2,1H3
InChIKeyOCLNYWSLIPQUJX-UHFFFAOYSA-N
MW297.31 g/mol
LogP3.45
Rot. Bonds5

About ethyl [(2-oxo-1,2-diphenylethylidene)amino] carbonate

ethyl [(2-oxo-1,2-diphenylethylidene)amino] carbonate (PubChem CID 2738122) has the molecular formula C17H15NO4 and a molecular weight of 297.31 g/mol. Its IUPAC name is ethyl [(2-oxo-1,2-diphenylethylidene)amino] carbonate.

Molecular Properties

Compound Nameethyl [(2-oxo-1,2-diphenylethylidene)amino] carbonate
PubChem CID2738122
Molecular FormulaC17H15NO4
Molecular Weight297.31 g/mol
Exact Mass297.10
IUPAC Nameethyl [(2-oxo-1,2-diphenylethylidene)amino] carbonate
SMILESCCOC(=O)ON=C(C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C17H15NO4/c1-2-21-17(20)22-18-15(13-9-5-3-6-10-13)16(19)14-11-7-4-8-12-14/h3-12H,2H2,1H3
InChIKeyOCLNYWSLIPQUJX-UHFFFAOYSA-N
XLogP3.45
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl [(2-oxo-1,2-diphenylethylidene)amino] carbonate?
The IUPAC name of ethyl [(2-oxo-1,2-diphenylethylidene)amino] carbonate (CID 2738122) is ethyl [(2-oxo-1,2-diphenylethylidene)amino] carbonate.
What is the SMILES notation for ethyl [(2-oxo-1,2-diphenylethylidene)amino] carbonate?
The canonical SMILES for ethyl [(2-oxo-1,2-diphenylethylidene)amino] carbonate is CCOC(=O)ON=C(C(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl [(2-oxo-1,2-diphenylethylidene)amino] carbonate?
The InChIKey is OCLNYWSLIPQUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4/c1-2-21-17(20)22-18-15(13-9-5-3-6-10-13)16(19)14-11-7-4-8-12-14/h3-12H,2H2,1H3.
What are the key properties of ethyl [(2-oxo-1,2-diphenylethylidene)amino] carbonate?
ethyl [(2-oxo-1,2-diphenylethylidene)amino] carbonate has a molecular weight of 297.31 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [(2-oxo-1,2-diphenylethylidene)amino] carbonate is sourced from PubChem (CID 2738122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).