dimethyl (2E)-2-(diethoxyphosphorylmethylimino)-3-(triphenyl-λ5-phosphanylidene)butanedioate

C29H33NO7P2 — CID 23229056

IUPACdimethyl (2E)-2-(diethoxyphosphorylmethylimino)-3-(triphenyl-λ5-phosphanylidene)butanedioate
SMILESCCOP(=O)(C/N=C(\C(=O)OC)C(C(=O)OC)=P(c1ccccc1)(c1ccccc1)c1ccccc1)OCC
InChIInChI=1S/C29H33NO7P2/c1-5-36-38(33,37-6-2)22-30-26(28(31)34-3)27(29(32)35-4)39(23-16-10-7-11-17-23,24-18-12-8-13-19-24)25-20-14-9-15-21-25/h7-21H,5-6,22H2,1-4H3/b30-26-
InChIKeyFOKGOQPPWXIGLE-BXVZCJGGSA-N
MW569.53 g/mol
LogP4.16
Rot. Bonds12

About dimethyl (2E)-2-(diethoxyphosphorylmethylimino)-3-(triphenyl-λ5-phosphanylidene)butanedioate

dimethyl (2E)-2-(diethoxyphosphorylmethylimino)-3-(triphenyl-λ5-phosphanylidene)butanedioate (PubChem CID 23229056) has the molecular formula C29H33NO7P2 and a molecular weight of 569.53 g/mol. Its IUPAC name is dimethyl (2E)-2-(diethoxyphosphorylmethylimino)-3-(triphenyl-λ5-phosphanylidene)butanedioate.

Molecular Properties

Compound Namedimethyl (2E)-2-(diethoxyphosphorylmethylimino)-3-(triphenyl-λ5-phosphanylidene)butanedioate
PubChem CID23229056
Molecular FormulaC29H33NO7P2
Molecular Weight569.53 g/mol
Exact Mass569.17
IUPAC Namedimethyl (2E)-2-(diethoxyphosphorylmethylimino)-3-(triphenyl-λ5-phosphanylidene)butanedioate
SMILESCCOP(=O)(C/N=C(\C(=O)OC)C(C(=O)OC)=P(c1ccccc1)(c1ccccc1)c1ccccc1)OCC
InChIInChI=1S/C29H33NO7P2/c1-5-36-38(33,37-6-2)22-30-26(28(31)34-3)27(29(32)35-4)39(23-16-10-7-11-17-23,24-18-12-8-13-19-24)25-20-14-9-15-21-25/h7-21H,5-6,22H2,1-4H3/b30-26-
InChIKeyFOKGOQPPWXIGLE-BXVZCJGGSA-N
XLogP4.16
TPSA100.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.53
LogP ≤ 54.16
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'}

Analyze dimethyl (2E)-2-(diethoxyphosphorylmethylimino)-3-(triphenyl-λ5-phosphanylidene)butanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl 2-(triphenyl-λ5-phosphanylidene)propanedioate
CID 139060105
1-O-ethyl 5-O-methyl 2,4-dioxo-3-(triphenyl-lambda5-phosphanylidene)pentanedioate
CID 15261015
diethoxyphosphorylmethylimino(triphenyl)-lambda5-phosphane
CID 10048153
methyl 3-oxo-3-phenyl-2-(triphenyl-λ5-phosphanylidene)propanoate
CID 4131617
methyl 2-(triphenyl-λ5-phosphanylidene)butanoate
CID 12696810
methyl 4,4,4-trichloro-3-oxo-2-(triphenyl-lambda5-phosphanylidene)butanoate
CID 3646271
dimethyl (2Z)-2-(2,4-dioxooxolan-3-ylidene)-3-(triphenyl-λ5-phosphanylidene)butanedioate
CID 11318056
methyl 3-phenyl-2-(triphenyl-λ5-phosphanylidene)propanoate
CID 44721250
2-diethoxyphosphoryl-N-[(2-methoxyphenyl)methyl]acetamide
CID 141034258
methyl (2S,3S)-2-(diethoxyphosphorylmethyl)-3-hydroxy-3-phenylpropanoate
CID 101491715
2-diethoxyphosphoryl-N-phenylacetamide
CID 12520780
diethoxyphosphoryl-(2-methoxyphenyl)methanone
CID 23657325

Frequently Asked Questions

What is the IUPAC name of dimethyl (2E)-2-(diethoxyphosphorylmethylimino)-3-(triphenyl-λ5-phosphanylidene)butanedioate?
The IUPAC name of dimethyl (2E)-2-(diethoxyphosphorylmethylimino)-3-(triphenyl-λ5-phosphanylidene)butanedioate (CID 23229056) is dimethyl (2E)-2-(diethoxyphosphorylmethylimino)-3-(triphenyl-λ5-phosphanylidene)butanedioate.
What is the SMILES notation for dimethyl (2E)-2-(diethoxyphosphorylmethylimino)-3-(triphenyl-λ5-phosphanylidene)butanedioate?
The canonical SMILES for dimethyl (2E)-2-(diethoxyphosphorylmethylimino)-3-(triphenyl-λ5-phosphanylidene)butanedioate is CCOP(=O)(C/N=C(\C(=O)OC)C(C(=O)OC)=P(c1ccccc1)(c1ccccc1)c1ccccc1)OCC.
What is the InChIKey of dimethyl (2E)-2-(diethoxyphosphorylmethylimino)-3-(triphenyl-λ5-phosphanylidene)butanedioate?
The InChIKey is FOKGOQPPWXIGLE-BXVZCJGGSA-N. The full InChI is InChI=1S/C29H33NO7P2/c1-5-36-38(33,37-6-2)22-30-26(28(31)34-3)27(29(32)35-4)39(23-16-10-7-11-17-23,24-18-12-8-13-19-24)25-20-14-9-15-21-25/h7-21H,5-6,22H2,1-4H3/b30-26-.
What are the key properties of dimethyl (2E)-2-(diethoxyphosphorylmethylimino)-3-(triphenyl-λ5-phosphanylidene)butanedioate?
dimethyl (2E)-2-(diethoxyphosphorylmethylimino)-3-(triphenyl-λ5-phosphanylidene)butanedioate has a molecular weight of 569.53 g/mol, XLogP of 4.16, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2E)-2-(diethoxyphosphorylmethylimino)-3-(triphenyl-λ5-phosphanylidene)butanedioate is sourced from PubChem (CID 23229056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).