(2,4-dibromophenyl) 4-butoxybenzoate

C17H16Br2O3 — CID 23011527

IUPAC(2,4-dibromophenyl) 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)Oc2ccc(Br)cc2Br)cc1
InChIInChI=1S/C17H16Br2O3/c1-2-3-10-21-14-7-4-12(5-8-14)17(20)22-16-9-6-13(18)11-15(16)19/h4-9,11H,2-3,10H2,1H3
InChIKeyIWGQZTJJOKWZMP-UHFFFAOYSA-N
MW428.12 g/mol
LogP5.61
Rot. Bonds6

About (2,4-dibromophenyl) 4-butoxybenzoate

(2,4-dibromophenyl) 4-butoxybenzoate (PubChem CID 23011527) has the molecular formula C17H16Br2O3 and a molecular weight of 428.12 g/mol. Its IUPAC name is (2,4-dibromophenyl) 4-butoxybenzoate.

Molecular Properties

Compound Name(2,4-dibromophenyl) 4-butoxybenzoate
PubChem CID23011527
Molecular FormulaC17H16Br2O3
Molecular Weight428.12 g/mol
Exact Mass425.95
IUPAC Name(2,4-dibromophenyl) 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)Oc2ccc(Br)cc2Br)cc1
InChIInChI=1S/C17H16Br2O3/c1-2-3-10-21-14-7-4-12(5-8-14)17(20)22-16-9-6-13(18)11-15(16)19/h4-9,11H,2-3,10H2,1H3
InChIKeyIWGQZTJJOKWZMP-UHFFFAOYSA-N
XLogP5.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.12
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-bromo-4-methylphenyl) 4-hexoxybenzoate
CID 23011402
(4-bromo-2-tert-butylphenyl) 4-propoxybenzoate
CID 17074476
2,5-bis[(4-pentoxybenzoyl)oxy]benzoic acid
CID 86195892
(4-dodecoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-dodecoxybenzoate
CID 14342883
(4-bromo-2-propan-2-ylphenyl) 3-bromo-4-butoxybenzoate
CID 17188174
(2-bromo-4-methylphenyl) 4-ethoxybenzoate
CID 23011316
(4-methoxycarbonylphenyl) 3-bromo-4-butoxybenzoate
CID 23012214
[4-(4-hexoxyphenoxy)carbonylphenyl] 4-bromo-3-pentoxybenzoate
CID 101107344
[4-(4-octoxyphenyl)phenyl] 3-bromo-4-pentoxybenzoate
CID 19846838
[3-methyl-4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 155057140
(4-methylphenyl) 3-bromo-4-butoxybenzoate
CID 23012177
(4-bromo-2-methylphenyl) 4-(3-methylbutoxy)benzoate
CID 23011775

Frequently Asked Questions

What is the IUPAC name of (2,4-dibromophenyl) 4-butoxybenzoate?
The IUPAC name of (2,4-dibromophenyl) 4-butoxybenzoate (CID 23011527) is (2,4-dibromophenyl) 4-butoxybenzoate.
What is the SMILES notation for (2,4-dibromophenyl) 4-butoxybenzoate?
The canonical SMILES for (2,4-dibromophenyl) 4-butoxybenzoate is CCCCOc1ccc(C(=O)Oc2ccc(Br)cc2Br)cc1.
What is the InChIKey of (2,4-dibromophenyl) 4-butoxybenzoate?
The InChIKey is IWGQZTJJOKWZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Br2O3/c1-2-3-10-21-14-7-4-12(5-8-14)17(20)22-16-9-6-13(18)11-15(16)19/h4-9,11H,2-3,10H2,1H3.
What are the key properties of (2,4-dibromophenyl) 4-butoxybenzoate?
(2,4-dibromophenyl) 4-butoxybenzoate has a molecular weight of 428.12 g/mol, XLogP of 5.61, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dibromophenyl) 4-butoxybenzoate is sourced from PubChem (CID 23011527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).