diethyl [(Z)-1-(3-methylphenyl)ethylideneamino] phosphate

C13H20NO4P — CID 5382083

IUPACdiethyl [(Z)-1-(3-methylphenyl)ethylideneamino] phosphate
SMILESCCOP(=O)(OCC)O/N=C(/C)c1cccc(C)c1
InChIInChI=1S/C13H20NO4P/c1-5-16-19(15,17-6-2)18-14-12(4)13-9-7-8-11(3)10-13/h7-10H,5-6H2,1-4H3/b14-12-
InChIKeyZYXNDFARKWXAST-OWBHPGMISA-N
MW285.28 g/mol
LogP3.92
Rot. Bonds7

About diethyl [(Z)-1-(3-methylphenyl)ethylideneamino] phosphate

diethyl [(Z)-1-(3-methylphenyl)ethylideneamino] phosphate (PubChem CID 5382083) has the molecular formula C13H20NO4P and a molecular weight of 285.28 g/mol. Its IUPAC name is diethyl [(Z)-1-(3-methylphenyl)ethylideneamino] phosphate.

Molecular Properties

Compound Namediethyl [(Z)-1-(3-methylphenyl)ethylideneamino] phosphate
PubChem CID5382083
Molecular FormulaC13H20NO4P
Molecular Weight285.28 g/mol
Exact Mass285.11
IUPAC Namediethyl [(Z)-1-(3-methylphenyl)ethylideneamino] phosphate
SMILESCCOP(=O)(OCC)O/N=C(/C)c1cccc(C)c1
InChIInChI=1S/C13H20NO4P/c1-5-16-19(15,17-6-2)18-14-12(4)13-9-7-8-11(3)10-13/h7-10H,5-6H2,1-4H3/b14-12-
InChIKeyZYXNDFARKWXAST-OWBHPGMISA-N
XLogP3.92
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.28
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl [(Z)-1-(3-methylphenyl)ethylideneamino] phosphate?
The IUPAC name of diethyl [(Z)-1-(3-methylphenyl)ethylideneamino] phosphate (CID 5382083) is diethyl [(Z)-1-(3-methylphenyl)ethylideneamino] phosphate.
What is the SMILES notation for diethyl [(Z)-1-(3-methylphenyl)ethylideneamino] phosphate?
The canonical SMILES for diethyl [(Z)-1-(3-methylphenyl)ethylideneamino] phosphate is CCOP(=O)(OCC)O/N=C(/C)c1cccc(C)c1.
What is the InChIKey of diethyl [(Z)-1-(3-methylphenyl)ethylideneamino] phosphate?
The InChIKey is ZYXNDFARKWXAST-OWBHPGMISA-N. The full InChI is InChI=1S/C13H20NO4P/c1-5-16-19(15,17-6-2)18-14-12(4)13-9-7-8-11(3)10-13/h7-10H,5-6H2,1-4H3/b14-12-.
What are the key properties of diethyl [(Z)-1-(3-methylphenyl)ethylideneamino] phosphate?
diethyl [(Z)-1-(3-methylphenyl)ethylideneamino] phosphate has a molecular weight of 285.28 g/mol, XLogP of 3.92, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl [(Z)-1-(3-methylphenyl)ethylideneamino] phosphate is sourced from PubChem (CID 5382083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).