[4-(2,6-dichlorobenzoyl)phosphanylphenyl] benzoate

C20H13Cl2O3P — CID 139895681

IUPAC[4-(2,6-dichlorobenzoyl)phosphanylphenyl] benzoate
SMILESO=C(Oc1ccc(PC(=O)c2c(Cl)cccc2Cl)cc1)c1ccccc1
InChIInChI=1S/C20H13Cl2O3P/c21-16-7-4-8-17(22)18(16)20(24)26-15-11-9-14(10-12-15)25-19(23)13-5-2-1-3-6-13/h1-12,26H
InChIKeyDIGCSRYAMDBKTP-UHFFFAOYSA-N
MW403.20 g/mol
LogP5.36
Rot. Bonds5

About [4-(2,6-dichlorobenzoyl)phosphanylphenyl] benzoate

[4-(2,6-dichlorobenzoyl)phosphanylphenyl] benzoate (PubChem CID 139895681) has the molecular formula C20H13Cl2O3P and a molecular weight of 403.20 g/mol. Its IUPAC name is [4-(2,6-dichlorobenzoyl)phosphanylphenyl] benzoate.

Molecular Properties

Compound Name[4-(2,6-dichlorobenzoyl)phosphanylphenyl] benzoate
PubChem CID139895681
Molecular FormulaC20H13Cl2O3P
Molecular Weight403.20 g/mol
Exact Mass402.00
IUPAC Name[4-(2,6-dichlorobenzoyl)phosphanylphenyl] benzoate
SMILESO=C(Oc1ccc(PC(=O)c2c(Cl)cccc2Cl)cc1)c1ccccc1
InChIInChI=1S/C20H13Cl2O3P/c21-16-7-4-8-17(22)18(16)20(24)26-15-11-9-14(10-12-15)25-19(23)13-5-2-1-3-6-13/h1-12,26H
InChIKeyDIGCSRYAMDBKTP-UHFFFAOYSA-N
XLogP5.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.20
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

lithium (2,6-dichlorophenyl)-(4-phenoxyphenyl)phosphanylmethanone
CID 18514686
lithium (2,6-dichlorophenyl)-[4-[(2-methylpropan-2-yl)oxy]phenyl]phosphanylmethanone
CID 18514138
CID 70016005
CID 70016005
(3-benzoyloxy-4-chlorophenyl) benzoate
CID 102086549
[4-[4-(4-benzoyloxyphenoxy)phenoxy]phenyl] benzoate
CID 14669952
bis[4-(2-oxo-2-phenylacetyl)phenyl] benzene-1,4-dicarboxylate
CID 4643274
lithium (4-butoxyphenyl)phosphanyl-(2,6-dichlorophenyl)methanone
CID 18514531
(4-benzoylphenyl) 2-chloro-6-fluorobenzoate
CID 2678926
lithium;(2,6-dichlorophenyl)-[4-(1-methoxyethoxy)phenyl]phosphanylmethanone;hydride
CID 173245757
(2,6-dichlorophenyl)-[4-(3-methylbutoxy)phenyl]phosphanylmethanone
CID 18513729
phenyl benzoate;sulfuryl dichloride
CID 162241119
lithium;hydride;phenylphosphanyl-(2,3,6-trichlorophenyl)methanone
CID 173243395

Frequently Asked Questions

What is the IUPAC name of [4-(2,6-dichlorobenzoyl)phosphanylphenyl] benzoate?
The IUPAC name of [4-(2,6-dichlorobenzoyl)phosphanylphenyl] benzoate (CID 139895681) is [4-(2,6-dichlorobenzoyl)phosphanylphenyl] benzoate.
What is the SMILES notation for [4-(2,6-dichlorobenzoyl)phosphanylphenyl] benzoate?
The canonical SMILES for [4-(2,6-dichlorobenzoyl)phosphanylphenyl] benzoate is O=C(Oc1ccc(PC(=O)c2c(Cl)cccc2Cl)cc1)c1ccccc1.
What is the InChIKey of [4-(2,6-dichlorobenzoyl)phosphanylphenyl] benzoate?
The InChIKey is DIGCSRYAMDBKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2O3P/c21-16-7-4-8-17(22)18(16)20(24)26-15-11-9-14(10-12-15)25-19(23)13-5-2-1-3-6-13/h1-12,26H.
What are the key properties of [4-(2,6-dichlorobenzoyl)phosphanylphenyl] benzoate?
[4-(2,6-dichlorobenzoyl)phosphanylphenyl] benzoate has a molecular weight of 403.20 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,6-dichlorobenzoyl)phosphanylphenyl] benzoate is sourced from PubChem (CID 139895681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).