2-diethoxyphosphoryl-3-(5-phenylmethoxypentyl)cyclopent-2-en-1-one

C21H31O5P — CID 102131379

IUPAC2-diethoxyphosphoryl-3-(5-phenylmethoxypentyl)cyclopent-2-en-1-one
SMILESCCOP(=O)(OCC)C1=C(CCCCCOCc2ccccc2)CCC1=O
InChIInChI=1S/C21H31O5P/c1-3-25-27(23,26-4-2)21-19(14-15-20(21)22)13-9-6-10-16-24-17-18-11-7-5-8-12-18/h5,7-8,11-12H,3-4,6,9-10,13-17H2,1-2H3
InChIKeyDPHJQXMWSNOQBQ-UHFFFAOYSA-N
MW394.45 g/mol
LogP5.65
Rot. Bonds13

About 2-diethoxyphosphoryl-3-(5-phenylmethoxypentyl)cyclopent-2-en-1-one

2-diethoxyphosphoryl-3-(5-phenylmethoxypentyl)cyclopent-2-en-1-one (PubChem CID 102131379) has the molecular formula C21H31O5P and a molecular weight of 394.45 g/mol. Its IUPAC name is 2-diethoxyphosphoryl-3-(5-phenylmethoxypentyl)cyclopent-2-en-1-one.

Molecular Properties

Compound Name2-diethoxyphosphoryl-3-(5-phenylmethoxypentyl)cyclopent-2-en-1-one
PubChem CID102131379
Molecular FormulaC21H31O5P
Molecular Weight394.45 g/mol
Exact Mass394.19
IUPAC Name2-diethoxyphosphoryl-3-(5-phenylmethoxypentyl)cyclopent-2-en-1-one
SMILESCCOP(=O)(OCC)C1=C(CCCCCOCc2ccccc2)CCC1=O
InChIInChI=1S/C21H31O5P/c1-3-25-27(23,26-4-2)21-19(14-15-20(21)22)13-9-6-10-16-24-17-18-11-7-5-8-12-18/h5,7-8,11-12H,3-4,6,9-10,13-17H2,1-2H3
InChIKeyDPHJQXMWSNOQBQ-UHFFFAOYSA-N
XLogP5.65
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.45
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 2-diethoxyphosphoryl-3-(5-phenylmethoxypentyl)cyclopent-2-en-1-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

2-diethoxyphosphoryl-3-(2-phenylmethoxyethyl)cyclopent-2-en-1-one
CID 102131378
2-diethoxyphosphoryl-3-octylcyclopent-2-en-1-one
CID 102131373
aluminum tris(hexadecyl 4-phenylmethoxybutyl phosphate)
CID 101266598
azane;hexoxymethylbenzene
CID 174805489
butoxymethylbenzene;ethane
CID 145341806
formaldehyde;octoxymethylbenzene;tungsten
CID 173433681
5-[2-(5-phenylmethoxypentoxy)ethoxy]pentoxymethylbenzene
CID 135358353
2-hexadecoxyethoxymethylbenzene
CID 19965709
5-(2-hexoxyethoxy)pentoxymethylbenzene
CID 160938924
2-(2-heptoxyethoxy)ethoxymethylbenzene
CID 123339460
2-dodecoxyethoxymethylbenzene
CID 12857482
(3-diethoxyphosphoryl-3,3-difluoropropoxy)methylbenzene
CID 162539468

Frequently Asked Questions

What is the IUPAC name of 2-diethoxyphosphoryl-3-(5-phenylmethoxypentyl)cyclopent-2-en-1-one?
The IUPAC name of 2-diethoxyphosphoryl-3-(5-phenylmethoxypentyl)cyclopent-2-en-1-one (CID 102131379) is 2-diethoxyphosphoryl-3-(5-phenylmethoxypentyl)cyclopent-2-en-1-one.
What is the SMILES notation for 2-diethoxyphosphoryl-3-(5-phenylmethoxypentyl)cyclopent-2-en-1-one?
The canonical SMILES for 2-diethoxyphosphoryl-3-(5-phenylmethoxypentyl)cyclopent-2-en-1-one is CCOP(=O)(OCC)C1=C(CCCCCOCc2ccccc2)CCC1=O.
What is the InChIKey of 2-diethoxyphosphoryl-3-(5-phenylmethoxypentyl)cyclopent-2-en-1-one?
The InChIKey is DPHJQXMWSNOQBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31O5P/c1-3-25-27(23,26-4-2)21-19(14-15-20(21)22)13-9-6-10-16-24-17-18-11-7-5-8-12-18/h5,7-8,11-12H,3-4,6,9-10,13-17H2,1-2H3.
What are the key properties of 2-diethoxyphosphoryl-3-(5-phenylmethoxypentyl)cyclopent-2-en-1-one?
2-diethoxyphosphoryl-3-(5-phenylmethoxypentyl)cyclopent-2-en-1-one has a molecular weight of 394.45 g/mol, XLogP of 5.65, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diethoxyphosphoryl-3-(5-phenylmethoxypentyl)cyclopent-2-en-1-one is sourced from PubChem (CID 102131379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).