4-chlorobutyl 4-bromobenzoate

C11H12BrClO2 — CID 16743393

IUPAC4-chlorobutyl 4-bromobenzoate
SMILESO=C(OCCCCCl)c1ccc(Br)cc1
InChIInChI=1S/C11H12BrClO2/c12-10-5-3-9(4-6-10)11(14)15-8-2-1-7-13/h3-6H,1-2,7-8H2
InChIKeyDGBFGXNISKDHLY-UHFFFAOYSA-N
MW291.57 g/mol
LogP3.62
Rot. Bonds5

About 4-chlorobutyl 4-bromobenzoate

4-chlorobutyl 4-bromobenzoate (PubChem CID 16743393) has the molecular formula C11H12BrClO2 and a molecular weight of 291.57 g/mol. Its IUPAC name is 4-chlorobutyl 4-bromobenzoate.

Molecular Properties

Compound Name4-chlorobutyl 4-bromobenzoate
PubChem CID16743393
Molecular FormulaC11H12BrClO2
Molecular Weight291.57 g/mol
Exact Mass289.97
IUPAC Name4-chlorobutyl 4-bromobenzoate
SMILESO=C(OCCCCCl)c1ccc(Br)cc1
InChIInChI=1S/C11H12BrClO2/c12-10-5-3-9(4-6-10)11(14)15-8-2-1-7-13/h3-6H,1-2,7-8H2
InChIKeyDGBFGXNISKDHLY-UHFFFAOYSA-N
XLogP3.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.57
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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
octadecyl 4-bromobenzoate
CID 543643
12-chlorododecyl benzoate
CID 89400525
dodecyl 4-(4-bromophenyl)benzoate
CID 121325063
4-fluoropentyl 4-bromobenzoate
CID 154714588
bis(6-chlorohexyl) benzene-1,3-dicarboxylate
CID 91724526
6-[4-(chloromethyl)benzoyl]oxyhexyl 4-(chloromethyl)benzoate
CID 102078601
6-(4-carbonochloridoylbenzoyl)oxyhexyl 4-carbonochloridoylbenzoate
CID 101056754
bis(4-hydroxybutyl) benzene-1,4-dicarboxylate
CID 11001391
3-pyridin-4-ylpropyl 4-bromobenzoate
CID 52893750
4-O-[(4-bromophenyl)methyl] 1-O-butyl benzene-1,4-dicarboxylate
CID 91733678
propyl 4-(4-bromophenyl)benzoate
CID 54182451

Frequently Asked Questions

What is the IUPAC name of 4-chlorobutyl 4-bromobenzoate?
The IUPAC name of 4-chlorobutyl 4-bromobenzoate (CID 16743393) is 4-chlorobutyl 4-bromobenzoate.
What is the SMILES notation for 4-chlorobutyl 4-bromobenzoate?
The canonical SMILES for 4-chlorobutyl 4-bromobenzoate is O=C(OCCCCCl)c1ccc(Br)cc1.
What is the InChIKey of 4-chlorobutyl 4-bromobenzoate?
The InChIKey is DGBFGXNISKDHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClO2/c12-10-5-3-9(4-6-10)11(14)15-8-2-1-7-13/h3-6H,1-2,7-8H2.
What are the key properties of 4-chlorobutyl 4-bromobenzoate?
4-chlorobutyl 4-bromobenzoate has a molecular weight of 291.57 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorobutyl 4-bromobenzoate is sourced from PubChem (CID 16743393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).