[3,5-bis(chloromethyl)-2,4,6-trimethylphenyl]-diphenylphosphanylmethanone

C24H23Cl2OP — CID 135303084

IUPAC[3,5-bis(chloromethyl)-2,4,6-trimethylphenyl]-diphenylphosphanylmethanone
SMILESCc1c(CCl)c(C)c(C(=O)P(c2ccccc2)c2ccccc2)c(C)c1CCl
InChIInChI=1S/C24H23Cl2OP/c1-16-21(14-25)17(2)23(18(3)22(16)15-26)24(27)28(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-13H,14-15H2,1-3H3
InChIKeyYAJRDLXKOWBLHX-UHFFFAOYSA-N
MW429.33 g/mol
LogP6.36
Rot. Bonds6

About [3,5-bis(chloromethyl)-2,4,6-trimethylphenyl]-diphenylphosphanylmethanone

[3,5-bis(chloromethyl)-2,4,6-trimethylphenyl]-diphenylphosphanylmethanone (PubChem CID 135303084) has the molecular formula C24H23Cl2OP and a molecular weight of 429.33 g/mol. Its IUPAC name is [3,5-bis(chloromethyl)-2,4,6-trimethylphenyl]-diphenylphosphanylmethanone.

Molecular Properties

Compound Name[3,5-bis(chloromethyl)-2,4,6-trimethylphenyl]-diphenylphosphanylmethanone
PubChem CID135303084
Molecular FormulaC24H23Cl2OP
Molecular Weight429.33 g/mol
Exact Mass428.09
IUPAC Name[3,5-bis(chloromethyl)-2,4,6-trimethylphenyl]-diphenylphosphanylmethanone
SMILESCc1c(CCl)c(C)c(C(=O)P(c2ccccc2)c2ccccc2)c(C)c1CCl
InChIInChI=1S/C24H23Cl2OP/c1-16-21(14-25)17(2)23(18(3)22(16)15-26)24(27)28(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-13H,14-15H2,1-3H3
InChIKeyYAJRDLXKOWBLHX-UHFFFAOYSA-N
XLogP6.36
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.33
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

diphenylphosphanyl-(2,4,6-trimethylphenyl)methanone
CID 161445922
(2,4-dimethylquinolin-3-yl)-diphenylphosphanylmethanone
CID 146222060
diphenylphosphanyl-(2,4,6-triethylphenyl)methanone
CID 141148656
(2,6-dimethoxyphenyl)-diphenylphosphanylmethanone;hydrate
CID 172856957
1,3-bis(diphenylphosphanyl)propane-1,3-dione
CID 13144216
2-(chloromethyl)-4,5-dimethyl-6-phenylbenzene-1,3-dicarboxylic acid
CID 150971689
diphenylphosphanyl-(2,4,6-triphenylphenyl)methanone
CID 141124682
diphenylphosphanyl-(2-methylsulfonylphenyl)methanone
CID 12576801
2-chloroacetic acid;triphenylphosphane
CID 158594327
diphenylphosphanyl(naphthalen-1-yl)methanone
CID 132942254
2-(chloromethyl)-3,6-dimethylbenzoic acid
CID 171021941
(2-diphenylphosphanylcarbonyl-3,5-dimethylphenyl)methyl prop-2-enoate
CID 144597456

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(chloromethyl)-2,4,6-trimethylphenyl]-diphenylphosphanylmethanone?
The IUPAC name of [3,5-bis(chloromethyl)-2,4,6-trimethylphenyl]-diphenylphosphanylmethanone (CID 135303084) is [3,5-bis(chloromethyl)-2,4,6-trimethylphenyl]-diphenylphosphanylmethanone.
What is the SMILES notation for [3,5-bis(chloromethyl)-2,4,6-trimethylphenyl]-diphenylphosphanylmethanone?
The canonical SMILES for [3,5-bis(chloromethyl)-2,4,6-trimethylphenyl]-diphenylphosphanylmethanone is Cc1c(CCl)c(C)c(C(=O)P(c2ccccc2)c2ccccc2)c(C)c1CCl.
What is the InChIKey of [3,5-bis(chloromethyl)-2,4,6-trimethylphenyl]-diphenylphosphanylmethanone?
The InChIKey is YAJRDLXKOWBLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2OP/c1-16-21(14-25)17(2)23(18(3)22(16)15-26)24(27)28(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-13H,14-15H2,1-3H3.
What are the key properties of [3,5-bis(chloromethyl)-2,4,6-trimethylphenyl]-diphenylphosphanylmethanone?
[3,5-bis(chloromethyl)-2,4,6-trimethylphenyl]-diphenylphosphanylmethanone has a molecular weight of 429.33 g/mol, XLogP of 6.36, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(chloromethyl)-2,4,6-trimethylphenyl]-diphenylphosphanylmethanone is sourced from PubChem (CID 135303084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).