dimethyl 2-(triphenyl-λ5-phosphanylidene)propanedioate

C46H42O8P2 — CID 139060105

IUPACdimethyl 2-(triphenyl-λ5-phosphanylidene)propanedioate
SMILESCOC(=O)C(C(=O)OC)=P(c1ccccc1)(c1ccccc1)c1ccccc1.COC(=O)C(C(=O)OC)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/2C23H21O4P/c2*1-26-22(24)21(23(25)27-2)28(18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20/h2*3-17H,1-2H3
InChIKeyRDMXZFZBAKVSDJ-UHFFFAOYSA-N
MW784.78 g/mol
LogP5.00
Rot. Bonds10

About dimethyl 2-(triphenyl-λ5-phosphanylidene)propanedioate

dimethyl 2-(triphenyl-λ5-phosphanylidene)propanedioate (PubChem CID 139060105) has the molecular formula C46H42O8P2 and a molecular weight of 784.78 g/mol. Its IUPAC name is dimethyl 2-(triphenyl-λ5-phosphanylidene)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(triphenyl-λ5-phosphanylidene)propanedioate
PubChem CID139060105
Molecular FormulaC46H42O8P2
Molecular Weight784.78 g/mol
Exact Mass784.24
IUPAC Namedimethyl 2-(triphenyl-λ5-phosphanylidene)propanedioate
SMILESCOC(=O)C(C(=O)OC)=P(c1ccccc1)(c1ccccc1)c1ccccc1.COC(=O)C(C(=O)OC)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/2C23H21O4P/c2*1-26-22(24)21(23(25)27-2)28(18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20/h2*3-17H,1-2H3
InChIKeyRDMXZFZBAKVSDJ-UHFFFAOYSA-N
XLogP5.00
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500784.78
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

methyl 3-oxo-3-phenyl-2-(triphenyl-λ5-phosphanylidene)propanoate
CID 4131617
methyl 4,4,4-trichloro-3-oxo-2-(triphenyl-lambda5-phosphanylidene)butanoate
CID 3646271
1-O-ethyl 5-O-methyl 2,4-dioxo-3-(triphenyl-lambda5-phosphanylidene)pentanedioate
CID 15261015
methyl 2-(triphenyl-λ5-phosphanylidene)butanoate
CID 12696810
methyl 4-anilino-3-imino-4-oxo-2-(triphenyl-lambda5-phosphanylidene)butanoate
CID 15259056
dimethyl (2Z)-2-(2,4-dioxooxolan-3-ylidene)-3-(triphenyl-λ5-phosphanylidene)butanedioate
CID 11318056
methyl 2-phenylselanyl-2-(triphenyl-λ5-phosphanylidene)acetate
CID 10874621
methyl 3-phenyl-2-(triphenyl-λ5-phosphanylidene)propanoate
CID 44721250
methyl 3-[(15R,16S)-16-ethenyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate
CID 100950017
dimethyl (Z)-2-[2-oxo-2-phenyl-1-(triphenyl-λ5-phosphanylidene)ethyl]but-2-enedioate
CID 98514044
dimethyl (2E)-2-(diethoxyphosphorylmethylimino)-3-(triphenyl-λ5-phosphanylidene)butanedioate
CID 23229056
methyl (3R,4S)-3-methyl-4-nitro-2-(triphenyl-λ5-phosphanylidene)pentanoate
CID 98518869

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(triphenyl-λ5-phosphanylidene)propanedioate?
The IUPAC name of dimethyl 2-(triphenyl-λ5-phosphanylidene)propanedioate (CID 139060105) is dimethyl 2-(triphenyl-λ5-phosphanylidene)propanedioate.
What is the SMILES notation for dimethyl 2-(triphenyl-λ5-phosphanylidene)propanedioate?
The canonical SMILES for dimethyl 2-(triphenyl-λ5-phosphanylidene)propanedioate is COC(=O)C(C(=O)OC)=P(c1ccccc1)(c1ccccc1)c1ccccc1.COC(=O)C(C(=O)OC)=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of dimethyl 2-(triphenyl-λ5-phosphanylidene)propanedioate?
The InChIKey is RDMXZFZBAKVSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H21O4P/c2*1-26-22(24)21(23(25)27-2)28(18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20/h2*3-17H,1-2H3.
What are the key properties of dimethyl 2-(triphenyl-λ5-phosphanylidene)propanedioate?
dimethyl 2-(triphenyl-λ5-phosphanylidene)propanedioate has a molecular weight of 784.78 g/mol, XLogP of 5.00, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(triphenyl-λ5-phosphanylidene)propanedioate is sourced from PubChem (CID 139060105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).