1-O-ethyl 5-O-methyl 2,4-dioxo-3-(triphenyl-lambda5-phosphanylidene)pentanedioate

C26H23O6P — CID 15261015

IUPAC1-O-ethyl 5-O-methyl 2,4-dioxo-3-(triphenyl-lambda5-phosphanylidene)pentanedioate
SMILESCCOC(=O)C(=O)C(C(=O)C(=O)OC)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H23O6P/c1-3-32-26(30)23(28)24(22(27)25(29)31-2)33(19-13-7-4-8-14-19,20-15-9-5-10-16-20)21-17-11-6-12-18-21/h4-18H,3H2,1-2H3
InChIKeyHCBZJYWYOYCXMN-UHFFFAOYSA-N
MW462.44 g/mol
LogP2.03
Rot. Bonds8

About 1-O-ethyl 5-O-methyl 2,4-dioxo-3-(triphenyl-lambda5-phosphanylidene)pentanedioate

1-O-ethyl 5-O-methyl 2,4-dioxo-3-(triphenyl-lambda5-phosphanylidene)pentanedioate (PubChem CID 15261015) has the molecular formula C26H23O6P and a molecular weight of 462.44 g/mol. Its IUPAC name is 1-O-ethyl 5-O-methyl 2,4-dioxo-3-(triphenyl-lambda5-phosphanylidene)pentanedioate.

Molecular Properties

Compound Name1-O-ethyl 5-O-methyl 2,4-dioxo-3-(triphenyl-lambda5-phosphanylidene)pentanedioate
PubChem CID15261015
Molecular FormulaC26H23O6P
Molecular Weight462.44 g/mol
Exact Mass462.12
IUPAC Name1-O-ethyl 5-O-methyl 2,4-dioxo-3-(triphenyl-lambda5-phosphanylidene)pentanedioate
SMILESCCOC(=O)C(=O)C(C(=O)C(=O)OC)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H23O6P/c1-3-32-26(30)23(28)24(22(27)25(29)31-2)33(19-13-7-4-8-14-19,20-15-9-5-10-16-20)21-17-11-6-12-18-21/h4-18H,3H2,1-2H3
InChIKeyHCBZJYWYOYCXMN-UHFFFAOYSA-N
XLogP2.03
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.44
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-(triphenyl-λ5-phosphanylidene)propanedioate
CID 139060105
ethyl 3-oxo-5-phenyl-2-(triphenyl-λ5-phosphanylidene)pentanoate
CID 13076800
methyl 2-(triphenyl-λ5-phosphanylidene)butanoate
CID 12696810
1-O-ethyl 3-O-methyl 2-oxopropanedioate
CID 547672
methyl 3-oxo-3-phenyl-2-(triphenyl-λ5-phosphanylidene)propanoate
CID 4131617
ethyl 3-(furan-2-yl)-2-oxo-3-(triphenyl-lambda5-phosphanylidene)propanoate
CID 10863134
5-O-tert-butyl 1-O-ethyl 2-methyl-3-oxo-4-(triphenyl-λ5-phosphanylidene)pentanedioate
CID 11005654
methyl 4,4,4-trichloro-3-oxo-2-(triphenyl-lambda5-phosphanylidene)butanoate
CID 3646271
ethyl 2-[(E)-4-methoxy-4-oxo-2-(trifluoromethyl)-3-(triphenyl-lambda5-phosphanylidene)but-1-enyl]benzoate
CID 15019346
(E)-1,4-diethoxy-4-oxo-3-(triphenyl-λ5-phosphanylidene)but-1-en-1-olate
CID 134872819
ethyl 5-methyl-2-(triphenyl-lambda5-phosphanylidene)hex-4-enoate
CID 10716806
ethyl 3-(6-chloro-3-pyridinyl)-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate
CID 73356841

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 5-O-methyl 2,4-dioxo-3-(triphenyl-lambda5-phosphanylidene)pentanedioate?
The IUPAC name of 1-O-ethyl 5-O-methyl 2,4-dioxo-3-(triphenyl-lambda5-phosphanylidene)pentanedioate (CID 15261015) is 1-O-ethyl 5-O-methyl 2,4-dioxo-3-(triphenyl-lambda5-phosphanylidene)pentanedioate.
What is the SMILES notation for 1-O-ethyl 5-O-methyl 2,4-dioxo-3-(triphenyl-lambda5-phosphanylidene)pentanedioate?
The canonical SMILES for 1-O-ethyl 5-O-methyl 2,4-dioxo-3-(triphenyl-lambda5-phosphanylidene)pentanedioate is CCOC(=O)C(=O)C(C(=O)C(=O)OC)=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-O-ethyl 5-O-methyl 2,4-dioxo-3-(triphenyl-lambda5-phosphanylidene)pentanedioate?
The InChIKey is HCBZJYWYOYCXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23O6P/c1-3-32-26(30)23(28)24(22(27)25(29)31-2)33(19-13-7-4-8-14-19,20-15-9-5-10-16-20)21-17-11-6-12-18-21/h4-18H,3H2,1-2H3.
What are the key properties of 1-O-ethyl 5-O-methyl 2,4-dioxo-3-(triphenyl-lambda5-phosphanylidene)pentanedioate?
1-O-ethyl 5-O-methyl 2,4-dioxo-3-(triphenyl-lambda5-phosphanylidene)pentanedioate has a molecular weight of 462.44 g/mol, XLogP of 2.03, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 5-O-methyl 2,4-dioxo-3-(triphenyl-lambda5-phosphanylidene)pentanedioate is sourced from PubChem (CID 15261015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).