1-[2-oxo-3-(triphenyl-lambda5-phosphanylidene)pentoxy]-3-(triphenyl-lambda5-phosphanylidene)pentan-2-one

C46H44O3P2 — CID 10941545

IUPAC1-[2-oxo-3-(triphenyl-lambda5-phosphanylidene)pentoxy]-3-(triphenyl-lambda5-phosphanylidene)pentan-2-one
SMILESCCC(C(=O)COCC(=O)C(CC)=P(c1ccccc1)(c1ccccc1)c1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C46H44O3P2/c1-3-45(50(37-23-11-5-12-24-37,38-25-13-6-14-26-38)39-27-15-7-16-28-39)43(47)35-49-36-44(48)46(4-2)51(40-29-17-8-18-30-40,41-31-19-9-20-32-41)42-33-21-10-22-34-42/h5-34H,3-4,35-36H2,1-2H3
InChIKeyWMDRCNNTPGMVAA-UHFFFAOYSA-N
MW706.80 g/mol
LogP7.29
Rot. Bonds14

About 1-[2-oxo-3-(triphenyl-lambda5-phosphanylidene)pentoxy]-3-(triphenyl-lambda5-phosphanylidene)pentan-2-one

1-[2-oxo-3-(triphenyl-lambda5-phosphanylidene)pentoxy]-3-(triphenyl-lambda5-phosphanylidene)pentan-2-one (PubChem CID 10941545) has the molecular formula C46H44O3P2 and a molecular weight of 706.80 g/mol. Its IUPAC name is 1-[2-oxo-3-(triphenyl-lambda5-phosphanylidene)pentoxy]-3-(triphenyl-lambda5-phosphanylidene)pentan-2-one.

Molecular Properties

Compound Name1-[2-oxo-3-(triphenyl-lambda5-phosphanylidene)pentoxy]-3-(triphenyl-lambda5-phosphanylidene)pentan-2-one
PubChem CID10941545
Molecular FormulaC46H44O3P2
Molecular Weight706.80 g/mol
Exact Mass706.28
IUPAC Name1-[2-oxo-3-(triphenyl-lambda5-phosphanylidene)pentoxy]-3-(triphenyl-lambda5-phosphanylidene)pentan-2-one
SMILESCCC(C(=O)COCC(=O)C(CC)=P(c1ccccc1)(c1ccccc1)c1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C46H44O3P2/c1-3-45(50(37-23-11-5-12-24-37,38-25-13-6-14-26-38)39-27-15-7-16-28-39)43(47)35-49-36-44(48)46(4-2)51(40-29-17-8-18-30-40,41-31-19-9-20-32-41)42-33-21-10-22-34-42/h5-34H,3-4,35-36H2,1-2H3
InChIKeyWMDRCNNTPGMVAA-UHFFFAOYSA-N
XLogP7.29
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.80
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[2-oxo-3-(triphenyl-lambda5-phosphanylidene)pentoxy]-3-(triphenyl-lambda5-phosphanylidene)pentan-2-one 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

methyl 2-(triphenyl-λ5-phosphanylidene)butanoate
CID 12696810
1,1,1-trifluoro-3-(triphenyl-λ5-phosphanylidene)pentan-2-one
CID 15014407
5-(triphenyl-lambda5-phosphanylidene)dodecan-6-one
CID 13028093
methyl 3-phenyl-2-(triphenyl-λ5-phosphanylidene)propanoate
CID 44721250
4-oxo-3-(triphenyl-λ5-phosphanylidene)pentanenitrile
CID 159827333
ethyl 5-methyl-2-(triphenyl-lambda5-phosphanylidene)hex-4-enoate
CID 10716806
phenyltin(3+);propanoate
CID 157164859
ethyl 4-(2-ethoxy-2-oxoacetyl)sulfanyl-2-(triphenyl-λ5-phosphanylidene)butanoate
CID 10097777
2-(triphenyl-λ5-phosphanylidene)propanoic acid
CID 13030225
3-cyano-2-(triphenyl-λ5-phosphanylidene)propanoic acid
CID 122517879
2-(triphenyl-λ5-phosphanylidene)pent-4-enoic acid
CID 87257765
dimethyl 2-(triphenyl-λ5-phosphanylidene)propanedioate
CID 139060105

Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-3-(triphenyl-lambda5-phosphanylidene)pentoxy]-3-(triphenyl-lambda5-phosphanylidene)pentan-2-one?
The IUPAC name of 1-[2-oxo-3-(triphenyl-lambda5-phosphanylidene)pentoxy]-3-(triphenyl-lambda5-phosphanylidene)pentan-2-one (CID 10941545) is 1-[2-oxo-3-(triphenyl-lambda5-phosphanylidene)pentoxy]-3-(triphenyl-lambda5-phosphanylidene)pentan-2-one.
What is the SMILES notation for 1-[2-oxo-3-(triphenyl-lambda5-phosphanylidene)pentoxy]-3-(triphenyl-lambda5-phosphanylidene)pentan-2-one?
The canonical SMILES for 1-[2-oxo-3-(triphenyl-lambda5-phosphanylidene)pentoxy]-3-(triphenyl-lambda5-phosphanylidene)pentan-2-one is CCC(C(=O)COCC(=O)C(CC)=P(c1ccccc1)(c1ccccc1)c1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-[2-oxo-3-(triphenyl-lambda5-phosphanylidene)pentoxy]-3-(triphenyl-lambda5-phosphanylidene)pentan-2-one?
The InChIKey is WMDRCNNTPGMVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H44O3P2/c1-3-45(50(37-23-11-5-12-24-37,38-25-13-6-14-26-38)39-27-15-7-16-28-39)43(47)35-49-36-44(48)46(4-2)51(40-29-17-8-18-30-40,41-31-19-9-20-32-41)42-33-21-10-22-34-42/h5-34H,3-4,35-36H2,1-2H3.
What are the key properties of 1-[2-oxo-3-(triphenyl-lambda5-phosphanylidene)pentoxy]-3-(triphenyl-lambda5-phosphanylidene)pentan-2-one?
1-[2-oxo-3-(triphenyl-lambda5-phosphanylidene)pentoxy]-3-(triphenyl-lambda5-phosphanylidene)pentan-2-one has a molecular weight of 706.80 g/mol, XLogP of 7.29, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-3-(triphenyl-lambda5-phosphanylidene)pentoxy]-3-(triphenyl-lambda5-phosphanylidene)pentan-2-one is sourced from PubChem (CID 10941545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).