2-diethoxyphosphoryl-3-(2-phenylmethoxyethyl)cyclopent-2-en-1-one

C18H25O5P — CID 102131378

IUPAC2-diethoxyphosphoryl-3-(2-phenylmethoxyethyl)cyclopent-2-en-1-one
SMILESCCOP(=O)(OCC)C1=C(CCOCc2ccccc2)CCC1=O
InChIInChI=1S/C18H25O5P/c1-3-22-24(20,23-4-2)18-16(10-11-17(18)19)12-13-21-14-15-8-6-5-7-9-15/h5-9H,3-4,10-14H2,1-2H3
InChIKeyYXFQFBWJUPSKAK-UHFFFAOYSA-N
MW352.37 g/mol
LogP4.48
Rot. Bonds10

About 2-diethoxyphosphoryl-3-(2-phenylmethoxyethyl)cyclopent-2-en-1-one

2-diethoxyphosphoryl-3-(2-phenylmethoxyethyl)cyclopent-2-en-1-one (PubChem CID 102131378) has the molecular formula C18H25O5P and a molecular weight of 352.37 g/mol. Its IUPAC name is 2-diethoxyphosphoryl-3-(2-phenylmethoxyethyl)cyclopent-2-en-1-one.

Molecular Properties

Compound Name2-diethoxyphosphoryl-3-(2-phenylmethoxyethyl)cyclopent-2-en-1-one
PubChem CID102131378
Molecular FormulaC18H25O5P
Molecular Weight352.37 g/mol
Exact Mass352.14
IUPAC Name2-diethoxyphosphoryl-3-(2-phenylmethoxyethyl)cyclopent-2-en-1-one
SMILESCCOP(=O)(OCC)C1=C(CCOCc2ccccc2)CCC1=O
InChIInChI=1S/C18H25O5P/c1-3-22-24(20,23-4-2)18-16(10-11-17(18)19)12-13-21-14-15-8-6-5-7-9-15/h5-9H,3-4,10-14H2,1-2H3
InChIKeyYXFQFBWJUPSKAK-UHFFFAOYSA-N
XLogP4.48
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 54.48
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'}

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Related Compounds

2-diethoxyphosphoryl-3-(5-phenylmethoxypentyl)cyclopent-2-en-1-one
CID 102131379
2-diethoxyphosphoryl-3-octylcyclopent-2-en-1-one
CID 102131373
(3-diethoxyphosphoryl-3,3-difluoropropoxy)methylbenzene
CID 162539468
(1S)-1-diethoxyphosphoryl-3-phenylmethoxypropan-1-ol
CID 134942131
2-diethoxyphosphorylprop-2-enoxymethylbenzene
CID 11129808
(4-diethoxyphosphoryl-4-ethoxy-4-phosphorosobutoxy)methylbenzene
CID 87872148
(213C)ethoxymethylbenzene
CID 87947851
2-diethoxyphosphoryl-3-trimethylsilylcyclopent-2-en-1-one
CID 102131380
3-(diethoxyphosphorylmethylidene)pentoxymethylbenzene
CID 11526775
ethane;phenylmethoxymethylbenzene
CID 90943549
methylsulfonylmethoxymethylbenzene
CID 118027529
butoxymethylbenzene;ethane
CID 145341806

Frequently Asked Questions

What is the IUPAC name of 2-diethoxyphosphoryl-3-(2-phenylmethoxyethyl)cyclopent-2-en-1-one?
The IUPAC name of 2-diethoxyphosphoryl-3-(2-phenylmethoxyethyl)cyclopent-2-en-1-one (CID 102131378) is 2-diethoxyphosphoryl-3-(2-phenylmethoxyethyl)cyclopent-2-en-1-one.
What is the SMILES notation for 2-diethoxyphosphoryl-3-(2-phenylmethoxyethyl)cyclopent-2-en-1-one?
The canonical SMILES for 2-diethoxyphosphoryl-3-(2-phenylmethoxyethyl)cyclopent-2-en-1-one is CCOP(=O)(OCC)C1=C(CCOCc2ccccc2)CCC1=O.
What is the InChIKey of 2-diethoxyphosphoryl-3-(2-phenylmethoxyethyl)cyclopent-2-en-1-one?
The InChIKey is YXFQFBWJUPSKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25O5P/c1-3-22-24(20,23-4-2)18-16(10-11-17(18)19)12-13-21-14-15-8-6-5-7-9-15/h5-9H,3-4,10-14H2,1-2H3.
What are the key properties of 2-diethoxyphosphoryl-3-(2-phenylmethoxyethyl)cyclopent-2-en-1-one?
2-diethoxyphosphoryl-3-(2-phenylmethoxyethyl)cyclopent-2-en-1-one has a molecular weight of 352.37 g/mol, XLogP of 4.48, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diethoxyphosphoryl-3-(2-phenylmethoxyethyl)cyclopent-2-en-1-one is sourced from PubChem (CID 102131378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).