bis[2-(4-carbonochloridoylphenoxy)ethyl] phenyl phosphate

C24H21Cl2O8P — CID 101181146

IUPACbis[2-(4-carbonochloridoylphenoxy)ethyl] phenyl phosphate
SMILESO=C(Cl)c1ccc(OCCOP(=O)(OCCOc2ccc(C(=O)Cl)cc2)Oc2ccccc2)cc1
InChIInChI=1S/C24H21Cl2O8P/c25-23(27)18-6-10-20(11-7-18)30-14-16-32-35(29,34-22-4-2-1-3-5-22)33-17-15-31-21-12-8-19(9-13-21)24(26)28/h1-13H,14-17H2
InChIKeyMKKJFKHYUFCYGP-UHFFFAOYSA-N
MW539.30 g/mol
LogP6.12
Rot. Bonds14

About bis[2-(4-carbonochloridoylphenoxy)ethyl] phenyl phosphate

bis[2-(4-carbonochloridoylphenoxy)ethyl] phenyl phosphate (PubChem CID 101181146) has the molecular formula C24H21Cl2O8P and a molecular weight of 539.30 g/mol. Its IUPAC name is bis[2-(4-carbonochloridoylphenoxy)ethyl] phenyl phosphate.

Molecular Properties

Compound Namebis[2-(4-carbonochloridoylphenoxy)ethyl] phenyl phosphate
PubChem CID101181146
Molecular FormulaC24H21Cl2O8P
Molecular Weight539.30 g/mol
Exact Mass538.04
IUPAC Namebis[2-(4-carbonochloridoylphenoxy)ethyl] phenyl phosphate
SMILESO=C(Cl)c1ccc(OCCOP(=O)(OCCOc2ccc(C(=O)Cl)cc2)Oc2ccccc2)cc1
InChIInChI=1S/C24H21Cl2O8P/c25-23(27)18-6-10-20(11-7-18)30-14-16-32-35(29,34-22-4-2-1-3-5-22)33-17-15-31-21-12-8-19(9-13-21)24(26)28/h1-13H,14-17H2
InChIKeyMKKJFKHYUFCYGP-UHFFFAOYSA-N
XLogP6.12
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.30
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4,4'-Oxybis(benzoyl Chloride)
CID 23546
4-Benzyloxybenzoylchloride
CID 3766410
Benzoyl chloride, 4-(hexyloxy)-
CID 170235
4-Phenoxybenzoyl chloride
CID 74193
Diethyl 2-(4-formylphenoxy)ethyl phosphate
CID 45112919
4-Allyloxybenzoyl chloride
CID 11790137
1,4-Benzenedicarboxylic acid, bis[4-(chlorocarbonyl)phenyl] ester
CID 11004750
1,4,7,10,13,16-Hexaoxahexadecane, 1,6-bis(4'-formylphenyl)-
CID 590973
3,4-Bis(benzyloxy)benzoyl chloride
CID 11002673
1,6-Bis(4-chlorocarbonylphenoxy)hexane
CID 11079778
Benzoyl chloride, 4,4'-(1,4-phenylenebis(oxy))bis-
CID 15123944
4,4'-(o-Phenylenedioxy)dibenzoylchloride
CID 22411815

Frequently Asked Questions

What is the IUPAC name of bis[2-(4-carbonochloridoylphenoxy)ethyl] phenyl phosphate?
The IUPAC name of bis[2-(4-carbonochloridoylphenoxy)ethyl] phenyl phosphate (CID 101181146) is bis[2-(4-carbonochloridoylphenoxy)ethyl] phenyl phosphate.
What is the SMILES notation for bis[2-(4-carbonochloridoylphenoxy)ethyl] phenyl phosphate?
The canonical SMILES for bis[2-(4-carbonochloridoylphenoxy)ethyl] phenyl phosphate is O=C(Cl)c1ccc(OCCOP(=O)(OCCOc2ccc(C(=O)Cl)cc2)Oc2ccccc2)cc1.
What is the InChIKey of bis[2-(4-carbonochloridoylphenoxy)ethyl] phenyl phosphate?
The InChIKey is MKKJFKHYUFCYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2O8P/c25-23(27)18-6-10-20(11-7-18)30-14-16-32-35(29,34-22-4-2-1-3-5-22)33-17-15-31-21-12-8-19(9-13-21)24(26)28/h1-13H,14-17H2.
What are the key properties of bis[2-(4-carbonochloridoylphenoxy)ethyl] phenyl phosphate?
bis[2-(4-carbonochloridoylphenoxy)ethyl] phenyl phosphate has a molecular weight of 539.30 g/mol, XLogP of 6.12, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(4-carbonochloridoylphenoxy)ethyl] phenyl phosphate is sourced from PubChem (CID 101181146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).