[benzyl(octyl)phosphoryl]-(2,6-dichlorophenyl)methanone

C22H27Cl2O2P — CID 19758100

IUPAC[benzyl(octyl)phosphoryl]-(2,6-dichlorophenyl)methanone
SMILESCCCCCCCCP(=O)(Cc1ccccc1)C(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C22H27Cl2O2P/c1-2-3-4-5-6-10-16-27(26,17-18-12-8-7-9-13-18)22(25)21-19(23)14-11-15-20(21)24/h7-9,11-15H,2-6,10,16-17H2,1H3
InChIKeyXGKWQEBTCLRIAW-UHFFFAOYSA-N
MW425.34 g/mol
LogP8.06
Rot. Bonds11

About [benzyl(octyl)phosphoryl]-(2,6-dichlorophenyl)methanone

[benzyl(octyl)phosphoryl]-(2,6-dichlorophenyl)methanone (PubChem CID 19758100) has the molecular formula C22H27Cl2O2P and a molecular weight of 425.34 g/mol. Its IUPAC name is [benzyl(octyl)phosphoryl]-(2,6-dichlorophenyl)methanone.

Molecular Properties

Compound Name[benzyl(octyl)phosphoryl]-(2,6-dichlorophenyl)methanone
PubChem CID19758100
Molecular FormulaC22H27Cl2O2P
Molecular Weight425.34 g/mol
Exact Mass424.11
IUPAC Name[benzyl(octyl)phosphoryl]-(2,6-dichlorophenyl)methanone
SMILESCCCCCCCCP(=O)(Cc1ccccc1)C(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C22H27Cl2O2P/c1-2-3-4-5-6-10-16-27(26,17-18-12-8-7-9-13-18)22(25)21-19(23)14-11-15-20(21)24/h7-9,11-15H,2-6,10,16-17H2,1H3
InChIKeyXGKWQEBTCLRIAW-UHFFFAOYSA-N
XLogP8.06
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.34
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [benzyl(octyl)phosphoryl]-(2,6-dichlorophenyl)methanone?
The IUPAC name of [benzyl(octyl)phosphoryl]-(2,6-dichlorophenyl)methanone (CID 19758100) is [benzyl(octyl)phosphoryl]-(2,6-dichlorophenyl)methanone.
What is the SMILES notation for [benzyl(octyl)phosphoryl]-(2,6-dichlorophenyl)methanone?
The canonical SMILES for [benzyl(octyl)phosphoryl]-(2,6-dichlorophenyl)methanone is CCCCCCCCP(=O)(Cc1ccccc1)C(=O)c1c(Cl)cccc1Cl.
What is the InChIKey of [benzyl(octyl)phosphoryl]-(2,6-dichlorophenyl)methanone?
The InChIKey is XGKWQEBTCLRIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27Cl2O2P/c1-2-3-4-5-6-10-16-27(26,17-18-12-8-7-9-13-18)22(25)21-19(23)14-11-15-20(21)24/h7-9,11-15H,2-6,10,16-17H2,1H3.
What are the key properties of [benzyl(octyl)phosphoryl]-(2,6-dichlorophenyl)methanone?
[benzyl(octyl)phosphoryl]-(2,6-dichlorophenyl)methanone has a molecular weight of 425.34 g/mol, XLogP of 8.06, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [benzyl(octyl)phosphoryl]-(2,6-dichlorophenyl)methanone is sourced from PubChem (CID 19758100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).