1-(2-chloro-6-methoxyphenyl)-3-methyl-2-phenyl-3-phosphorosobutan-1-one

C18H18ClO3P — CID 18514476

IUPAC1-(2-chloro-6-methoxyphenyl)-3-methyl-2-phenyl-3-phosphorosobutan-1-one
SMILESCOc1cccc(Cl)c1C(=O)C(c1ccccc1)C(C)(C)P=O
InChIInChI=1S/C18H18ClO3P/c1-18(2,23-21)16(12-8-5-4-6-9-12)17(20)15-13(19)10-7-11-14(15)22-3/h4-11,16H,1-3H3
InChIKeyWRKHQKGMTXZAOT-UHFFFAOYSA-N
MW348.77 g/mol
LogP5.39
Rot. Bonds6

About 1-(2-chloro-6-methoxyphenyl)-3-methyl-2-phenyl-3-phosphorosobutan-1-one

1-(2-chloro-6-methoxyphenyl)-3-methyl-2-phenyl-3-phosphorosobutan-1-one (PubChem CID 18514476) has the molecular formula C18H18ClO3P and a molecular weight of 348.77 g/mol. Its IUPAC name is 1-(2-chloro-6-methoxyphenyl)-3-methyl-2-phenyl-3-phosphorosobutan-1-one.

Molecular Properties

Compound Name1-(2-chloro-6-methoxyphenyl)-3-methyl-2-phenyl-3-phosphorosobutan-1-one
PubChem CID18514476
Molecular FormulaC18H18ClO3P
Molecular Weight348.77 g/mol
Exact Mass348.07
IUPAC Name1-(2-chloro-6-methoxyphenyl)-3-methyl-2-phenyl-3-phosphorosobutan-1-one
SMILESCOc1cccc(Cl)c1C(=O)C(c1ccccc1)C(C)(C)P=O
InChIInChI=1S/C18H18ClO3P/c1-18(2,23-21)16(12-8-5-4-6-9-12)17(20)15-13(19)10-7-11-14(15)22-3/h4-11,16H,1-3H3
InChIKeyWRKHQKGMTXZAOT-UHFFFAOYSA-N
XLogP5.39
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.77
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,4,4-trimethylpentyl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate
CID 18514795
1-(2-chloro-6-methoxyphenyl)-4-methyl-2-phenyl-2-phosphorosopentan-1-one
CID 70014406
ethyl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate;oxophosphanium
CID 172863601
oxophosphanium;propan-2-yl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate
CID 161276355
2-(2-chloro-6-methoxyphenyl)-2-oxoacetic acid
CID 117305827
1-(2-chloro-6-methoxyphenyl)ethanone
CID 71464357
1-(2-chloro-6-methoxyphenyl)-2,2-difluoropropan-1-one
CID 131187635
butan-2-yl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate
CID 18514158
pentyl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate
CID 18515021
2-chloro-6-[2-(2-methoxyphenyl)ethylamino]benzoic acid
CID 106262540
3-methylbutyl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate;oxophosphanium
CID 161092861
2,6-dichloro-N-(2-methoxyphenyl)benzamide
CID 853872

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-6-methoxyphenyl)-3-methyl-2-phenyl-3-phosphorosobutan-1-one?
The IUPAC name of 1-(2-chloro-6-methoxyphenyl)-3-methyl-2-phenyl-3-phosphorosobutan-1-one (CID 18514476) is 1-(2-chloro-6-methoxyphenyl)-3-methyl-2-phenyl-3-phosphorosobutan-1-one.
What is the SMILES notation for 1-(2-chloro-6-methoxyphenyl)-3-methyl-2-phenyl-3-phosphorosobutan-1-one?
The canonical SMILES for 1-(2-chloro-6-methoxyphenyl)-3-methyl-2-phenyl-3-phosphorosobutan-1-one is COc1cccc(Cl)c1C(=O)C(c1ccccc1)C(C)(C)P=O.
What is the InChIKey of 1-(2-chloro-6-methoxyphenyl)-3-methyl-2-phenyl-3-phosphorosobutan-1-one?
The InChIKey is WRKHQKGMTXZAOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClO3P/c1-18(2,23-21)16(12-8-5-4-6-9-12)17(20)15-13(19)10-7-11-14(15)22-3/h4-11,16H,1-3H3.
What are the key properties of 1-(2-chloro-6-methoxyphenyl)-3-methyl-2-phenyl-3-phosphorosobutan-1-one?
1-(2-chloro-6-methoxyphenyl)-3-methyl-2-phenyl-3-phosphorosobutan-1-one has a molecular weight of 348.77 g/mol, XLogP of 5.39, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-6-methoxyphenyl)-3-methyl-2-phenyl-3-phosphorosobutan-1-one is sourced from PubChem (CID 18514476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).