2,3-bis[(3,5-dichloro-4-phenylmethoxybenzoyl)oxy]propyl 3,5-dichloro-4-phenylmethoxybenzoate

C45H32Cl6O9 — CID 11445948

IUPAC2,3-bis[(3,5-dichloro-4-phenylmethoxybenzoyl)oxy]propyl 3,5-dichloro-4-phenylmethoxybenzoate
SMILESO=C(OCC(COC(=O)c1cc(Cl)c(OCc2ccccc2)c(Cl)c1)OC(=O)c1cc(Cl)c(OCc2ccccc2)c(Cl)c1)c1cc(Cl)c(OCc2ccccc2)c(Cl)c1
InChIInChI=1S/C45H32Cl6O9/c46-34-16-30(17-35(47)40(34)55-22-27-10-4-1-5-11-27)43(52)58-25-33(60-45(54)32-20-38(50)42(39(51)21-32)57-24-29-14-8-3-9-15-29)26-59-44(53)31-18-36(48)41(37(49)19-31)56-23-28-12-6-2-7-13-28/h1-21,33H,22-26H2
InChIKeyXKUSHDVSXZTHCO-UHFFFAOYSA-N
MW929.46 g/mol
LogP12.58
Rot. Bonds17

About 2,3-bis[(3,5-dichloro-4-phenylmethoxybenzoyl)oxy]propyl 3,5-dichloro-4-phenylmethoxybenzoate

2,3-bis[(3,5-dichloro-4-phenylmethoxybenzoyl)oxy]propyl 3,5-dichloro-4-phenylmethoxybenzoate (PubChem CID 11445948) has the molecular formula C45H32Cl6O9 and a molecular weight of 929.46 g/mol. Its IUPAC name is 2,3-bis[(3,5-dichloro-4-phenylmethoxybenzoyl)oxy]propyl 3,5-dichloro-4-phenylmethoxybenzoate.

Molecular Properties

Compound Name2,3-bis[(3,5-dichloro-4-phenylmethoxybenzoyl)oxy]propyl 3,5-dichloro-4-phenylmethoxybenzoate
PubChem CID11445948
Molecular FormulaC45H32Cl6O9
Molecular Weight929.46 g/mol
Exact Mass926.02
IUPAC Name2,3-bis[(3,5-dichloro-4-phenylmethoxybenzoyl)oxy]propyl 3,5-dichloro-4-phenylmethoxybenzoate
SMILESO=C(OCC(COC(=O)c1cc(Cl)c(OCc2ccccc2)c(Cl)c1)OC(=O)c1cc(Cl)c(OCc2ccccc2)c(Cl)c1)c1cc(Cl)c(OCc2ccccc2)c(Cl)c1
InChIInChI=1S/C45H32Cl6O9/c46-34-16-30(17-35(47)40(34)55-22-27-10-4-1-5-11-27)43(52)58-25-33(60-45(54)32-20-38(50)42(39(51)21-32)57-24-29-14-8-3-9-15-29)26-59-44(53)31-18-36(48)41(37(49)19-31)56-23-28-12-6-2-7-13-28/h1-21,33H,22-26H2
InChIKeyXKUSHDVSXZTHCO-UHFFFAOYSA-N
XLogP12.58
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500929.46
LogP ≤ 512.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3,5-dichloro-4-phenylmethoxybenzoyl chloride
CID 11255525
(2-benzoyloxy-3-phenylpropyl) benzoate
CID 44718260
phenacyl 3-chloro-4-methoxy-5-phenylmethoxybenzoate
CID 5034829
benzyl 3,5-dimethyl-4-phenylmethoxybenzoate
CID 59301811
[(2S)-2-benzoyloxy-3-methoxypropyl] benzoate
CID 14483657
propyl 3,5-dihydroxy-4-phenylmethoxybenzoate
CID 50923904
ethyl 3,5-dichloro-4-[(2-chlorophenyl)methoxy]benzoate
CID 91682734
3-[(2,6-dichlorophenoxy)methyl]benzoic acid
CID 19619632
3-chloro-5-ethoxy-4-phenylmethoxybenzoyl chloride
CID 91682357
(3,5-dichloro-4-phenylmethoxyphenyl)boronic acid
CID 4197353
benzyl 3-chloro-4-hydroxybenzoate
CID 54290465
3-chloro-4-phenylmethoxybenzoic acid;hydrochloride
CID 67898851

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[(3,5-dichloro-4-phenylmethoxybenzoyl)oxy]propyl 3,5-dichloro-4-phenylmethoxybenzoate?
The IUPAC name of 2,3-bis[(3,5-dichloro-4-phenylmethoxybenzoyl)oxy]propyl 3,5-dichloro-4-phenylmethoxybenzoate (CID 11445948) is 2,3-bis[(3,5-dichloro-4-phenylmethoxybenzoyl)oxy]propyl 3,5-dichloro-4-phenylmethoxybenzoate.
What is the SMILES notation for 2,3-bis[(3,5-dichloro-4-phenylmethoxybenzoyl)oxy]propyl 3,5-dichloro-4-phenylmethoxybenzoate?
The canonical SMILES for 2,3-bis[(3,5-dichloro-4-phenylmethoxybenzoyl)oxy]propyl 3,5-dichloro-4-phenylmethoxybenzoate is O=C(OCC(COC(=O)c1cc(Cl)c(OCc2ccccc2)c(Cl)c1)OC(=O)c1cc(Cl)c(OCc2ccccc2)c(Cl)c1)c1cc(Cl)c(OCc2ccccc2)c(Cl)c1.
What is the InChIKey of 2,3-bis[(3,5-dichloro-4-phenylmethoxybenzoyl)oxy]propyl 3,5-dichloro-4-phenylmethoxybenzoate?
The InChIKey is XKUSHDVSXZTHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H32Cl6O9/c46-34-16-30(17-35(47)40(34)55-22-27-10-4-1-5-11-27)43(52)58-25-33(60-45(54)32-20-38(50)42(39(51)21-32)57-24-29-14-8-3-9-15-29)26-59-44(53)31-18-36(48)41(37(49)19-31)56-23-28-12-6-2-7-13-28/h1-21,33H,22-26H2.
What are the key properties of 2,3-bis[(3,5-dichloro-4-phenylmethoxybenzoyl)oxy]propyl 3,5-dichloro-4-phenylmethoxybenzoate?
2,3-bis[(3,5-dichloro-4-phenylmethoxybenzoyl)oxy]propyl 3,5-dichloro-4-phenylmethoxybenzoate has a molecular weight of 929.46 g/mol, XLogP of 12.58, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[(3,5-dichloro-4-phenylmethoxybenzoyl)oxy]propyl 3,5-dichloro-4-phenylmethoxybenzoate is sourced from PubChem (CID 11445948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).