[2-butyl-2-(1-methoxy-2-oxo-1,2-diphenylethyl)hexyl]phosphonic acid

C25H35O5P — CID 21312865

IUPAC[2-butyl-2-(1-methoxy-2-oxo-1,2-diphenylethyl)hexyl]phosphonic acid
SMILESCCCCC(CCCC)(CP(=O)(O)O)C(OC)(C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C25H35O5P/c1-4-6-18-24(19-7-5-2,20-31(27,28)29)25(30-3,22-16-12-9-13-17-22)23(26)21-14-10-8-11-15-21/h8-17H,4-7,18-20H2,1-3H3,(H2,27,28,29)
InChIKeyCKFKPVJDGYKLSZ-UHFFFAOYSA-N
MW446.52 g/mol
LogP5.96
Rot. Bonds13

About [2-butyl-2-(1-methoxy-2-oxo-1,2-diphenylethyl)hexyl]phosphonic acid

[2-butyl-2-(1-methoxy-2-oxo-1,2-diphenylethyl)hexyl]phosphonic acid (PubChem CID 21312865) has the molecular formula C25H35O5P and a molecular weight of 446.52 g/mol. Its IUPAC name is [2-butyl-2-(1-methoxy-2-oxo-1,2-diphenylethyl)hexyl]phosphonic acid.

Molecular Properties

Compound Name[2-butyl-2-(1-methoxy-2-oxo-1,2-diphenylethyl)hexyl]phosphonic acid
PubChem CID21312865
Molecular FormulaC25H35O5P
Molecular Weight446.52 g/mol
Exact Mass446.22
IUPAC Name[2-butyl-2-(1-methoxy-2-oxo-1,2-diphenylethyl)hexyl]phosphonic acid
SMILESCCCCC(CCCC)(CP(=O)(O)O)C(OC)(C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C25H35O5P/c1-4-6-18-24(19-7-5-2,20-31(27,28)29)25(30-3,22-16-12-9-13-17-22)23(26)21-14-10-8-11-15-21/h8-17H,4-7,18-20H2,1-3H3,(H2,27,28,29)
InChIKeyCKFKPVJDGYKLSZ-UHFFFAOYSA-N
XLogP5.96
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.52
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2-butyl-2-(1-methoxy-2-oxo-1,2-diphenylethyl)hexyl]phosphonic acid with MolForge

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Launch Full Analysis

Related Compounds

2-diethoxyphosphoryl-2-methyl-1-phenylhexan-1-one
CID 42646894
2-ethyl-1,2-diphenylbutan-1-one
CID 21330983
1-diethoxyphosphoryl-1-phenyldodecan-1-ol
CID 135062703
3-butyl-3-phenylheptan-2-one
CID 11776692
2-(2-aminoethoxy)-1,2-diphenylpentan-1-one
CID 67632369
2,2-dimethoxy-1,2-diphenylethanone;molecular iodine
CID 161260552
2-methoxy-2-methyl-1-phenylbutan-1-one
CID 10261995
4-hexoxy-5-oxo-4,5-diphenylpentanoic acid
CID 154411602
2,2-diamino-1-phenyldecan-1-one
CID 67896103
2,2-bis(2-methoxyethoxy)-1,2-diphenylethanone
CID 14762562
(2-methyl-2-phenylhexanoyl) 2-methyl-2-phenylhexaneperoxoate
CID 141354518
(2R)-N-[(3S)-4-butyl-4-hydroxy-2-methyloctan-3-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide
CID 10252194

Frequently Asked Questions

What is the IUPAC name of [2-butyl-2-(1-methoxy-2-oxo-1,2-diphenylethyl)hexyl]phosphonic acid?
The IUPAC name of [2-butyl-2-(1-methoxy-2-oxo-1,2-diphenylethyl)hexyl]phosphonic acid (CID 21312865) is [2-butyl-2-(1-methoxy-2-oxo-1,2-diphenylethyl)hexyl]phosphonic acid.
What is the SMILES notation for [2-butyl-2-(1-methoxy-2-oxo-1,2-diphenylethyl)hexyl]phosphonic acid?
The canonical SMILES for [2-butyl-2-(1-methoxy-2-oxo-1,2-diphenylethyl)hexyl]phosphonic acid is CCCCC(CCCC)(CP(=O)(O)O)C(OC)(C(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [2-butyl-2-(1-methoxy-2-oxo-1,2-diphenylethyl)hexyl]phosphonic acid?
The InChIKey is CKFKPVJDGYKLSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35O5P/c1-4-6-18-24(19-7-5-2,20-31(27,28)29)25(30-3,22-16-12-9-13-17-22)23(26)21-14-10-8-11-15-21/h8-17H,4-7,18-20H2,1-3H3,(H2,27,28,29).
What are the key properties of [2-butyl-2-(1-methoxy-2-oxo-1,2-diphenylethyl)hexyl]phosphonic acid?
[2-butyl-2-(1-methoxy-2-oxo-1,2-diphenylethyl)hexyl]phosphonic acid has a molecular weight of 446.52 g/mol, XLogP of 5.96, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-butyl-2-(1-methoxy-2-oxo-1,2-diphenylethyl)hexyl]phosphonic acid is sourced from PubChem (CID 21312865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).