6-[4-(chloromethyl)benzoyl]oxyhexyl 4-(chloromethyl)benzoate

C22H24Cl2O4 — CID 102078601

IUPAC6-[4-(chloromethyl)benzoyl]oxyhexyl 4-(chloromethyl)benzoate
SMILESO=C(OCCCCCCOC(=O)c1ccc(CCl)cc1)c1ccc(CCl)cc1
InChIInChI=1S/C22H24Cl2O4/c23-15-17-5-9-19(10-6-17)21(25)27-13-3-1-2-4-14-28-22(26)20-11-7-18(16-24)8-12-20/h5-12H,1-4,13-16H2
InChIKeyABBQPCMGENJVTR-UHFFFAOYSA-N
MW423.34 g/mol
LogP5.74
Rot. Bonds11

About 6-[4-(chloromethyl)benzoyl]oxyhexyl 4-(chloromethyl)benzoate

6-[4-(chloromethyl)benzoyl]oxyhexyl 4-(chloromethyl)benzoate (PubChem CID 102078601) has the molecular formula C22H24Cl2O4 and a molecular weight of 423.34 g/mol. Its IUPAC name is 6-[4-(chloromethyl)benzoyl]oxyhexyl 4-(chloromethyl)benzoate.

Molecular Properties

Compound Name6-[4-(chloromethyl)benzoyl]oxyhexyl 4-(chloromethyl)benzoate
PubChem CID102078601
Molecular FormulaC22H24Cl2O4
Molecular Weight423.34 g/mol
Exact Mass422.11
IUPAC Name6-[4-(chloromethyl)benzoyl]oxyhexyl 4-(chloromethyl)benzoate
SMILESO=C(OCCCCCCOC(=O)c1ccc(CCl)cc1)c1ccc(CCl)cc1
InChIInChI=1S/C22H24Cl2O4/c23-15-17-5-9-19(10-6-17)21(25)27-13-3-1-2-4-14-28-22(26)20-11-7-18(16-24)8-12-20/h5-12H,1-4,13-16H2
InChIKeyABBQPCMGENJVTR-UHFFFAOYSA-N
XLogP5.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.34
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(4-chlorobutyl) benzene-1,4-dicarboxylate
CID 139952854
6-(4-carbonochloridoylbenzoyl)oxyhexyl 4-carbonochloridoylbenzoate
CID 101056754
6-(4-hydroxybenzoyl)oxyhexyl 4-hydroxybenzoate
CID 19881496
10-(4-hydroxybenzoyl)oxydecyl 4-hydroxybenzoate
CID 3896266
12-(4-aminobenzoyl)oxydodecyl 4-aminobenzoate
CID 43836069
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
12-chlorododecyl benzoate
CID 89400525
bis(4-hydroxybutyl) benzene-1,4-dicarboxylate
CID 11001391
octyl 4-butylbenzoate
CID 518663
hexadecyl 4-butylbenzoate
CID 530539
heptyl 4-butylbenzoate
CID 530533

Frequently Asked Questions

What is the IUPAC name of 6-[4-(chloromethyl)benzoyl]oxyhexyl 4-(chloromethyl)benzoate?
The IUPAC name of 6-[4-(chloromethyl)benzoyl]oxyhexyl 4-(chloromethyl)benzoate (CID 102078601) is 6-[4-(chloromethyl)benzoyl]oxyhexyl 4-(chloromethyl)benzoate.
What is the SMILES notation for 6-[4-(chloromethyl)benzoyl]oxyhexyl 4-(chloromethyl)benzoate?
The canonical SMILES for 6-[4-(chloromethyl)benzoyl]oxyhexyl 4-(chloromethyl)benzoate is O=C(OCCCCCCOC(=O)c1ccc(CCl)cc1)c1ccc(CCl)cc1.
What is the InChIKey of 6-[4-(chloromethyl)benzoyl]oxyhexyl 4-(chloromethyl)benzoate?
The InChIKey is ABBQPCMGENJVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2O4/c23-15-17-5-9-19(10-6-17)21(25)27-13-3-1-2-4-14-28-22(26)20-11-7-18(16-24)8-12-20/h5-12H,1-4,13-16H2.
What are the key properties of 6-[4-(chloromethyl)benzoyl]oxyhexyl 4-(chloromethyl)benzoate?
6-[4-(chloromethyl)benzoyl]oxyhexyl 4-(chloromethyl)benzoate has a molecular weight of 423.34 g/mol, XLogP of 5.74, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(chloromethyl)benzoyl]oxyhexyl 4-(chloromethyl)benzoate is sourced from PubChem (CID 102078601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).