6-(4-carbonochloridoylbenzoyl)oxyhexyl 4-carbonochloridoylbenzoate

C22H20Cl2O6 — CID 101056754

IUPAC6-(4-carbonochloridoylbenzoyl)oxyhexyl 4-carbonochloridoylbenzoate
SMILESO=C(Cl)c1ccc(C(=O)OCCCCCCOC(=O)c2ccc(C(=O)Cl)cc2)cc1
InChIInChI=1S/C22H20Cl2O6/c23-19(25)15-5-9-17(10-6-15)21(27)29-13-3-1-2-4-14-30-22(28)18-11-7-16(8-12-18)20(24)26/h5-12H,1-4,13-14H2
InChIKeyCMBZSCPVWOLVGY-UHFFFAOYSA-N
MW451.30 g/mol
LogP5.02
Rot. Bonds11

About 6-(4-carbonochloridoylbenzoyl)oxyhexyl 4-carbonochloridoylbenzoate

6-(4-carbonochloridoylbenzoyl)oxyhexyl 4-carbonochloridoylbenzoate (PubChem CID 101056754) has the molecular formula C22H20Cl2O6 and a molecular weight of 451.30 g/mol. Its IUPAC name is 6-(4-carbonochloridoylbenzoyl)oxyhexyl 4-carbonochloridoylbenzoate.

Molecular Properties

Compound Name6-(4-carbonochloridoylbenzoyl)oxyhexyl 4-carbonochloridoylbenzoate
PubChem CID101056754
Molecular FormulaC22H20Cl2O6
Molecular Weight451.30 g/mol
Exact Mass450.06
IUPAC Name6-(4-carbonochloridoylbenzoyl)oxyhexyl 4-carbonochloridoylbenzoate
SMILESO=C(Cl)c1ccc(C(=O)OCCCCCCOC(=O)c2ccc(C(=O)Cl)cc2)cc1
InChIInChI=1S/C22H20Cl2O6/c23-19(25)15-5-9-17(10-6-15)21(27)29-13-3-1-2-4-14-30-22(28)18-11-7-16(8-12-18)20(24)26/h5-12H,1-4,13-14H2
InChIKeyCMBZSCPVWOLVGY-UHFFFAOYSA-N
XLogP5.02
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.30
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

10-(3-carbonochloridoylbenzoyl)oxydecyl 3-carbonochloridoylbenzoate
CID 87059340
6-(4-hydroxybenzoyl)oxyhexyl 4-hydroxybenzoate
CID 19881496
12-(4-aminobenzoyl)oxydodecyl 4-aminobenzoate
CID 43836069
10-(4-hydroxybenzoyl)oxydecyl 4-hydroxybenzoate
CID 3896266
bis(4-chlorobutyl) benzene-1,4-dicarboxylate
CID 139952854
6-[4-(chloromethyl)benzoyl]oxyhexyl 4-(chloromethyl)benzoate
CID 102078601
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
bis(4-hydroxybutyl) benzene-1,4-dicarboxylate
CID 11001391
8-(4-methoxybenzoyl)oxyoctyl 4-methoxybenzoate
CID 22375919
4-(5-hydroxypentoxycarbonyl)benzoic acid
CID 70119463
6-(4-formylbenzoyl)oxyhexyl 4-formylbenzoate
CID 102486247

Frequently Asked Questions

What is the IUPAC name of 6-(4-carbonochloridoylbenzoyl)oxyhexyl 4-carbonochloridoylbenzoate?
The IUPAC name of 6-(4-carbonochloridoylbenzoyl)oxyhexyl 4-carbonochloridoylbenzoate (CID 101056754) is 6-(4-carbonochloridoylbenzoyl)oxyhexyl 4-carbonochloridoylbenzoate.
What is the SMILES notation for 6-(4-carbonochloridoylbenzoyl)oxyhexyl 4-carbonochloridoylbenzoate?
The canonical SMILES for 6-(4-carbonochloridoylbenzoyl)oxyhexyl 4-carbonochloridoylbenzoate is O=C(Cl)c1ccc(C(=O)OCCCCCCOC(=O)c2ccc(C(=O)Cl)cc2)cc1.
What is the InChIKey of 6-(4-carbonochloridoylbenzoyl)oxyhexyl 4-carbonochloridoylbenzoate?
The InChIKey is CMBZSCPVWOLVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2O6/c23-19(25)15-5-9-17(10-6-15)21(27)29-13-3-1-2-4-14-30-22(28)18-11-7-16(8-12-18)20(24)26/h5-12H,1-4,13-14H2.
What are the key properties of 6-(4-carbonochloridoylbenzoyl)oxyhexyl 4-carbonochloridoylbenzoate?
6-(4-carbonochloridoylbenzoyl)oxyhexyl 4-carbonochloridoylbenzoate has a molecular weight of 451.30 g/mol, XLogP of 5.02, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-carbonochloridoylbenzoyl)oxyhexyl 4-carbonochloridoylbenzoate is sourced from PubChem (CID 101056754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).