3-[3-benzoyloxypropoxy-[bis(3-benzoyloxypropoxy)phosphoryl-dichloromethyl]phosphoryl]oxypropyl benzoate

C41H44Cl2O14P2 — CID 10509935

IUPAC3-[3-benzoyloxypropoxy-[bis(3-benzoyloxypropoxy)phosphoryl-dichloromethyl]phosphoryl]oxypropyl benzoate
SMILESO=C(OCCCOP(=O)(OCCCOC(=O)c1ccccc1)C(Cl)(Cl)P(=O)(OCCCOC(=O)c1ccccc1)OCCCOC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C41H44Cl2O14P2/c42-41(43,58(48,54-29-13-25-50-37(44)33-17-5-1-6-18-33)55-30-14-26-51-38(45)34-19-7-2-8-20-34)59(49,56-31-15-27-52-39(46)35-21-9-3-10-22-35)57-32-16-28-53-40(47)36-23-11-4-12-24-36/h1-12,17-24H,13-16,25-32H2
InChIKeyKCHYXKLYRNAAPE-UHFFFAOYSA-N
MW893.64 g/mol
LogP9.52
Rot. Bonds26

About 3-[3-benzoyloxypropoxy-[bis(3-benzoyloxypropoxy)phosphoryl-dichloromethyl]phosphoryl]oxypropyl benzoate

3-[3-benzoyloxypropoxy-[bis(3-benzoyloxypropoxy)phosphoryl-dichloromethyl]phosphoryl]oxypropyl benzoate (PubChem CID 10509935) has the molecular formula C41H44Cl2O14P2 and a molecular weight of 893.64 g/mol. Its IUPAC name is 3-[3-benzoyloxypropoxy-[bis(3-benzoyloxypropoxy)phosphoryl-dichloromethyl]phosphoryl]oxypropyl benzoate.

Molecular Properties

Compound Name3-[3-benzoyloxypropoxy-[bis(3-benzoyloxypropoxy)phosphoryl-dichloromethyl]phosphoryl]oxypropyl benzoate
PubChem CID10509935
Molecular FormulaC41H44Cl2O14P2
Molecular Weight893.64 g/mol
Exact Mass892.16
IUPAC Name3-[3-benzoyloxypropoxy-[bis(3-benzoyloxypropoxy)phosphoryl-dichloromethyl]phosphoryl]oxypropyl benzoate
SMILESO=C(OCCCOP(=O)(OCCCOC(=O)c1ccccc1)C(Cl)(Cl)P(=O)(OCCCOC(=O)c1ccccc1)OCCCOC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C41H44Cl2O14P2/c42-41(43,58(48,54-29-13-25-50-37(44)33-17-5-1-6-18-33)55-30-14-26-51-38(45)34-19-7-2-8-20-34)59(49,56-31-15-27-52-39(46)35-21-9-3-10-22-35)57-32-16-28-53-40(47)36-23-11-4-12-24-36/h1-12,17-24H,13-16,25-32H2
InChIKeyKCHYXKLYRNAAPE-UHFFFAOYSA-N
XLogP9.52
TPSA176.26 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds26
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500893.64
LogP ≤ 59.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

4-[4-benzoyloxybutoxy(hydroxy)phosphoryl]oxybutyl benzoate
CID 139925277
7-phosphonooxyheptyl benzoate
CID 139925266
4-[hexadecoxy(hydroxy)phosphoryl]oxybutyl benzoate
CID 101266594
12-chlorododecyl benzoate
CID 89400525
(111C)butyl benzoate
CID 11994383
4,4-dichlorobutyl benzoate
CID 154188373
4,4-dimethylpentyl benzoate
CID 138733970
3-[3-(3-hydroxypropoxy)propoxy]propyl benzoate
CID 170190930
[4,4-bis(3-benzoyloxypropyl)-7-chloroheptyl] benzoate
CID 89227631
(5-benzoyloxy-4,4-dimethylpentyl) benzoate
CID 23125881
2-benzoyloxyethyl benzoate;ethene
CID 67969171
butyl benzoate;dihydrochloride
CID 141031125

Frequently Asked Questions

What is the IUPAC name of 3-[3-benzoyloxypropoxy-[bis(3-benzoyloxypropoxy)phosphoryl-dichloromethyl]phosphoryl]oxypropyl benzoate?
The IUPAC name of 3-[3-benzoyloxypropoxy-[bis(3-benzoyloxypropoxy)phosphoryl-dichloromethyl]phosphoryl]oxypropyl benzoate (CID 10509935) is 3-[3-benzoyloxypropoxy-[bis(3-benzoyloxypropoxy)phosphoryl-dichloromethyl]phosphoryl]oxypropyl benzoate.
What is the SMILES notation for 3-[3-benzoyloxypropoxy-[bis(3-benzoyloxypropoxy)phosphoryl-dichloromethyl]phosphoryl]oxypropyl benzoate?
The canonical SMILES for 3-[3-benzoyloxypropoxy-[bis(3-benzoyloxypropoxy)phosphoryl-dichloromethyl]phosphoryl]oxypropyl benzoate is O=C(OCCCOP(=O)(OCCCOC(=O)c1ccccc1)C(Cl)(Cl)P(=O)(OCCCOC(=O)c1ccccc1)OCCCOC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of 3-[3-benzoyloxypropoxy-[bis(3-benzoyloxypropoxy)phosphoryl-dichloromethyl]phosphoryl]oxypropyl benzoate?
The InChIKey is KCHYXKLYRNAAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44Cl2O14P2/c42-41(43,58(48,54-29-13-25-50-37(44)33-17-5-1-6-18-33)55-30-14-26-51-38(45)34-19-7-2-8-20-34)59(49,56-31-15-27-52-39(46)35-21-9-3-10-22-35)57-32-16-28-53-40(47)36-23-11-4-12-24-36/h1-12,17-24H,13-16,25-32H2.
What are the key properties of 3-[3-benzoyloxypropoxy-[bis(3-benzoyloxypropoxy)phosphoryl-dichloromethyl]phosphoryl]oxypropyl benzoate?
3-[3-benzoyloxypropoxy-[bis(3-benzoyloxypropoxy)phosphoryl-dichloromethyl]phosphoryl]oxypropyl benzoate has a molecular weight of 893.64 g/mol, XLogP of 9.52, 26 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-benzoyloxypropoxy-[bis(3-benzoyloxypropoxy)phosphoryl-dichloromethyl]phosphoryl]oxypropyl benzoate is sourced from PubChem (CID 10509935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).