dimethyl 2-[dimethylamino-bis(2,2-dimethylpropoxy)-λ5-phosphanylidene]-3-phenyliminobutanedioate

C24H39N2O6P — CID 23416426

IUPACdimethyl 2-[dimethylamino-bis(2,2-dimethylpropoxy)-λ5-phosphanylidene]-3-phenyliminobutanedioate
SMILESCOC(=O)C(/C(=N/c1ccccc1)C(=O)OC)=P(OCC(C)(C)C)(OCC(C)(C)C)N(C)C
InChIInChI=1S/C24H39N2O6P/c1-23(2,3)16-31-33(26(7)8,32-17-24(4,5)6)20(22(28)30-10)19(21(27)29-9)25-18-14-12-11-13-15-18/h11-15H,16-17H2,1-10H3/b25-19-
InChIKeyRZVRBMZWEFPURE-PLRJNAJWSA-N
MW482.56 g/mol
LogP4.73
Rot. Bonds9

About dimethyl 2-[dimethylamino-bis(2,2-dimethylpropoxy)-λ5-phosphanylidene]-3-phenyliminobutanedioate

dimethyl 2-[dimethylamino-bis(2,2-dimethylpropoxy)-λ5-phosphanylidene]-3-phenyliminobutanedioate (PubChem CID 23416426) has the molecular formula C24H39N2O6P and a molecular weight of 482.56 g/mol. Its IUPAC name is dimethyl 2-[dimethylamino-bis(2,2-dimethylpropoxy)-λ5-phosphanylidene]-3-phenyliminobutanedioate.

Molecular Properties

Compound Namedimethyl 2-[dimethylamino-bis(2,2-dimethylpropoxy)-λ5-phosphanylidene]-3-phenyliminobutanedioate
PubChem CID23416426
Molecular FormulaC24H39N2O6P
Molecular Weight482.56 g/mol
Exact Mass482.25
IUPAC Namedimethyl 2-[dimethylamino-bis(2,2-dimethylpropoxy)-λ5-phosphanylidene]-3-phenyliminobutanedioate
SMILESCOC(=O)C(/C(=N/c1ccccc1)C(=O)OC)=P(OCC(C)(C)C)(OCC(C)(C)C)N(C)C
InChIInChI=1S/C24H39N2O6P/c1-23(2,3)16-31-33(26(7)8,32-17-24(4,5)6)20(22(28)30-10)19(21(27)29-9)25-18-14-12-11-13-15-18/h11-15H,16-17H2,1-10H3/b25-19-
InChIKeyRZVRBMZWEFPURE-PLRJNAJWSA-N
XLogP4.73
TPSA86.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[dimethylamino-bis(2,2-dimethylpropoxy)-λ5-phosphanylidene]-3-phenyliminobutanedioate?
The IUPAC name of dimethyl 2-[dimethylamino-bis(2,2-dimethylpropoxy)-λ5-phosphanylidene]-3-phenyliminobutanedioate (CID 23416426) is dimethyl 2-[dimethylamino-bis(2,2-dimethylpropoxy)-λ5-phosphanylidene]-3-phenyliminobutanedioate.
What is the SMILES notation for dimethyl 2-[dimethylamino-bis(2,2-dimethylpropoxy)-λ5-phosphanylidene]-3-phenyliminobutanedioate?
The canonical SMILES for dimethyl 2-[dimethylamino-bis(2,2-dimethylpropoxy)-λ5-phosphanylidene]-3-phenyliminobutanedioate is COC(=O)C(/C(=N/c1ccccc1)C(=O)OC)=P(OCC(C)(C)C)(OCC(C)(C)C)N(C)C.
What is the InChIKey of dimethyl 2-[dimethylamino-bis(2,2-dimethylpropoxy)-λ5-phosphanylidene]-3-phenyliminobutanedioate?
The InChIKey is RZVRBMZWEFPURE-PLRJNAJWSA-N. The full InChI is InChI=1S/C24H39N2O6P/c1-23(2,3)16-31-33(26(7)8,32-17-24(4,5)6)20(22(28)30-10)19(21(27)29-9)25-18-14-12-11-13-15-18/h11-15H,16-17H2,1-10H3/b25-19-.
What are the key properties of dimethyl 2-[dimethylamino-bis(2,2-dimethylpropoxy)-λ5-phosphanylidene]-3-phenyliminobutanedioate?
dimethyl 2-[dimethylamino-bis(2,2-dimethylpropoxy)-λ5-phosphanylidene]-3-phenyliminobutanedioate has a molecular weight of 482.56 g/mol, XLogP of 4.73, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[dimethylamino-bis(2,2-dimethylpropoxy)-λ5-phosphanylidene]-3-phenyliminobutanedioate is sourced from PubChem (CID 23416426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).