1-(2,6-dichlorophenyl)-2-phenyl-4-phosphorosobutan-1-one

C16H13Cl2O2P — CID 70016744

IUPAC1-(2,6-dichlorophenyl)-2-phenyl-4-phosphorosobutan-1-one
SMILESO=PCCC(C(=O)c1c(Cl)cccc1Cl)c1ccccc1
InChIInChI=1S/C16H13Cl2O2P/c17-13-7-4-8-14(18)15(13)16(19)12(9-10-21-20)11-5-2-1-3-6-11/h1-8,12H,9-10H2
InChIKeyQMKMJSRQELKSOS-UHFFFAOYSA-N
MW339.16 g/mol
LogP5.64
Rot. Bonds6

About 1-(2,6-dichlorophenyl)-2-phenyl-4-phosphorosobutan-1-one

1-(2,6-dichlorophenyl)-2-phenyl-4-phosphorosobutan-1-one (PubChem CID 70016744) has the molecular formula C16H13Cl2O2P and a molecular weight of 339.16 g/mol. Its IUPAC name is 1-(2,6-dichlorophenyl)-2-phenyl-4-phosphorosobutan-1-one.

Molecular Properties

Compound Name1-(2,6-dichlorophenyl)-2-phenyl-4-phosphorosobutan-1-one
PubChem CID70016744
Molecular FormulaC16H13Cl2O2P
Molecular Weight339.16 g/mol
Exact Mass338.00
IUPAC Name1-(2,6-dichlorophenyl)-2-phenyl-4-phosphorosobutan-1-one
SMILESO=PCCC(C(=O)c1c(Cl)cccc1Cl)c1ccccc1
InChIInChI=1S/C16H13Cl2O2P/c17-13-7-4-8-14(18)15(13)16(19)12(9-10-21-20)11-5-2-1-3-6-11/h1-8,12H,9-10H2
InChIKeyQMKMJSRQELKSOS-UHFFFAOYSA-N
XLogP5.64
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.16
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,6-dimethylphenyl)-2-phenyl-4-phosphorosobutan-1-one
CID 70014464
benzyl 3-(2,6-dichlorophenyl)-3-oxo-2-phenylpropanoate
CID 18515070
3-[(2,6-dichlorobenzoyl)amino]-2-phenylpropanoic acid
CID 155944087
4-(2,6-dichlorophenyl)-2,3-dimethyl-4-oxobutanoic acid
CID 79415015
1-(4-chlorophenyl)-3-hydroxy-2-phenylpropan-1-one
CID 122226240
1-(2,6-dichlorophenyl)-2-phosphanylpentan-1-one
CID 174477057
1-(2-chloro-6-methoxyphenyl)-3-methyl-2-phenyl-3-phosphorosobutan-1-one
CID 18514476
2-[(2,6-dichlorobenzoyl)amino]-2-phenylacetic acid
CID 43079894
1-(2,6-difluorophenyl)-2-phenylbutan-1-one
CID 114972889
3-methylbutyl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate;oxophosphanium
CID 161092861
4-fluoro-1,2-diphenylbutan-1-one
CID 174928566
CID 11251659
CID 11251659

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichlorophenyl)-2-phenyl-4-phosphorosobutan-1-one?
The IUPAC name of 1-(2,6-dichlorophenyl)-2-phenyl-4-phosphorosobutan-1-one (CID 70016744) is 1-(2,6-dichlorophenyl)-2-phenyl-4-phosphorosobutan-1-one.
What is the SMILES notation for 1-(2,6-dichlorophenyl)-2-phenyl-4-phosphorosobutan-1-one?
The canonical SMILES for 1-(2,6-dichlorophenyl)-2-phenyl-4-phosphorosobutan-1-one is O=PCCC(C(=O)c1c(Cl)cccc1Cl)c1ccccc1.
What is the InChIKey of 1-(2,6-dichlorophenyl)-2-phenyl-4-phosphorosobutan-1-one?
The InChIKey is QMKMJSRQELKSOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2O2P/c17-13-7-4-8-14(18)15(13)16(19)12(9-10-21-20)11-5-2-1-3-6-11/h1-8,12H,9-10H2.
What are the key properties of 1-(2,6-dichlorophenyl)-2-phenyl-4-phosphorosobutan-1-one?
1-(2,6-dichlorophenyl)-2-phenyl-4-phosphorosobutan-1-one has a molecular weight of 339.16 g/mol, XLogP of 5.64, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichlorophenyl)-2-phenyl-4-phosphorosobutan-1-one is sourced from PubChem (CID 70016744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).