diethyl 2-[1-[diethoxy(phenylimino)-lambda5-phosphanyl]oxyethylidene]propanedioate

C19H28NO7P — CID 13110605

IUPACdiethyl 2-[1-[diethoxy(phenylimino)-lambda5-phosphanyl]oxyethylidene]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)=C(C)OP(=Nc1ccccc1)(OCC)OCC
InChIInChI=1S/C19H28NO7P/c1-6-23-18(21)17(19(22)24-7-2)15(5)27-28(25-8-3,26-9-4)20-16-13-11-10-12-14-16/h10-14H,6-9H2,1-5H3
InChIKeyJMWSDTIALWQROW-UHFFFAOYSA-N
MW413.41 g/mol
LogP4.75
Rot. Bonds11

About diethyl 2-[1-[diethoxy(phenylimino)-lambda5-phosphanyl]oxyethylidene]propanedioate

diethyl 2-[1-[diethoxy(phenylimino)-lambda5-phosphanyl]oxyethylidene]propanedioate (PubChem CID 13110605) has the molecular formula C19H28NO7P and a molecular weight of 413.41 g/mol. Its IUPAC name is diethyl 2-[1-[diethoxy(phenylimino)-lambda5-phosphanyl]oxyethylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[1-[diethoxy(phenylimino)-lambda5-phosphanyl]oxyethylidene]propanedioate
PubChem CID13110605
Molecular FormulaC19H28NO7P
Molecular Weight413.41 g/mol
Exact Mass413.16
IUPAC Namediethyl 2-[1-[diethoxy(phenylimino)-lambda5-phosphanyl]oxyethylidene]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)=C(C)OP(=Nc1ccccc1)(OCC)OCC
InChIInChI=1S/C19H28NO7P/c1-6-23-18(21)17(19(22)24-7-2)15(5)27-28(25-8-3,26-9-4)20-16-13-11-10-12-14-16/h10-14H,6-9H2,1-5H3
InChIKeyJMWSDTIALWQROW-UHFFFAOYSA-N
XLogP4.75
TPSA92.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.41
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-oxo-2-phenyliminobutanoate
CID 12761518
ethyl 2-benzoyl-3-ethoxybut-2-enoate
CID 54223445
ethyl 2-phenyliminobutanoate
CID 158237119
ethyl 3-hydroxy-2-(phenyliminomethyl)but-2-enoate
CID 135534056
ethyl 3-hydroxy-2-methyl-3-phenylprop-2-enoate
CID 174429046
diethyl oxalate;N-phenylaniline
CID 174415380
ethyl 3,3,3-trifluoro-2-phenyliminopropanoate
CID 15273553
ethyl 2-oxo-2-phenylacetate
CID 15349
ethyl 2-phenyliminoacetate
CID 7095267
ethyl 3-hydroxy-2-phenylbut-2-enoate
CID 138115443
diethyl (2E,3Z)-2-benzylidene-3-(1-hydroxyethylidene)butanedioate
CID 102207032
cobalt;bis(ethyl (E)-2-acetyl-3-hydroxybut-2-enoate)
CID 134899526

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[1-[diethoxy(phenylimino)-lambda5-phosphanyl]oxyethylidene]propanedioate?
The IUPAC name of diethyl 2-[1-[diethoxy(phenylimino)-lambda5-phosphanyl]oxyethylidene]propanedioate (CID 13110605) is diethyl 2-[1-[diethoxy(phenylimino)-lambda5-phosphanyl]oxyethylidene]propanedioate.
What is the SMILES notation for diethyl 2-[1-[diethoxy(phenylimino)-lambda5-phosphanyl]oxyethylidene]propanedioate?
The canonical SMILES for diethyl 2-[1-[diethoxy(phenylimino)-lambda5-phosphanyl]oxyethylidene]propanedioate is CCOC(=O)C(C(=O)OCC)=C(C)OP(=Nc1ccccc1)(OCC)OCC.
What is the InChIKey of diethyl 2-[1-[diethoxy(phenylimino)-lambda5-phosphanyl]oxyethylidene]propanedioate?
The InChIKey is JMWSDTIALWQROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28NO7P/c1-6-23-18(21)17(19(22)24-7-2)15(5)27-28(25-8-3,26-9-4)20-16-13-11-10-12-14-16/h10-14H,6-9H2,1-5H3.
What are the key properties of diethyl 2-[1-[diethoxy(phenylimino)-lambda5-phosphanyl]oxyethylidene]propanedioate?
diethyl 2-[1-[diethoxy(phenylimino)-lambda5-phosphanyl]oxyethylidene]propanedioate has a molecular weight of 413.41 g/mol, XLogP of 4.75, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[1-[diethoxy(phenylimino)-lambda5-phosphanyl]oxyethylidene]propanedioate is sourced from PubChem (CID 13110605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).