(2-bromo-4-methylphenyl) 4-hexoxybenzoate

C20H23BrO3 — CID 23011402

IUPAC(2-bromo-4-methylphenyl) 4-hexoxybenzoate
SMILESCCCCCCOc1ccc(C(=O)Oc2ccc(C)cc2Br)cc1
InChIInChI=1S/C20H23BrO3/c1-3-4-5-6-13-23-17-10-8-16(9-11-17)20(22)24-19-12-7-15(2)14-18(19)21/h7-12,14H,3-6,13H2,1-2H3
InChIKeyLLVAZUOYLDYZPS-UHFFFAOYSA-N
MW391.31 g/mol
LogP5.94
Rot. Bonds8

About (2-bromo-4-methylphenyl) 4-hexoxybenzoate

(2-bromo-4-methylphenyl) 4-hexoxybenzoate (PubChem CID 23011402) has the molecular formula C20H23BrO3 and a molecular weight of 391.31 g/mol. Its IUPAC name is (2-bromo-4-methylphenyl) 4-hexoxybenzoate.

Molecular Properties

Compound Name(2-bromo-4-methylphenyl) 4-hexoxybenzoate
PubChem CID23011402
Molecular FormulaC20H23BrO3
Molecular Weight391.31 g/mol
Exact Mass390.08
IUPAC Name(2-bromo-4-methylphenyl) 4-hexoxybenzoate
SMILESCCCCCCOc1ccc(C(=O)Oc2ccc(C)cc2Br)cc1
InChIInChI=1S/C20H23BrO3/c1-3-4-5-6-13-23-17-10-8-16(9-11-17)20(22)24-19-12-7-15(2)14-18(19)21/h7-12,14H,3-6,13H2,1-2H3
InChIKeyLLVAZUOYLDYZPS-UHFFFAOYSA-N
XLogP5.94
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.31
LogP ≤ 55.94
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-ethoxybenzoate
CID 23011316
(2,4-dibromophenyl) 4-butoxybenzoate
CID 23011527
(4-dodecoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-dodecoxybenzoate
CID 14342883
(4-hexoxyphenyl) 4-methylbenzoate
CID 7573884
[3-methyl-4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 155057140
(2-bromo-4-methylphenyl) 4-ethylbenzoate
CID 19225901
(4-pentoxyphenyl) 4-methylbenzoate
CID 58933293
[4-(4-hexoxyphenoxy)carbonylphenyl] 4-bromo-3-pentoxybenzoate
CID 101107344
[4-(4-octoxyphenyl)phenyl] 3-bromo-4-pentoxybenzoate
CID 19846838
(3,5-dimethylphenyl) 4-heptoxybenzoate
CID 23011864
(2,4-dimethylphenyl) 3-bromo-4-butoxybenzoate
CID 23012184
(4-methylphenyl) 3-bromo-4-butoxybenzoate
CID 23012177

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-methylphenyl) 4-hexoxybenzoate?
The IUPAC name of (2-bromo-4-methylphenyl) 4-hexoxybenzoate (CID 23011402) is (2-bromo-4-methylphenyl) 4-hexoxybenzoate.
What is the SMILES notation for (2-bromo-4-methylphenyl) 4-hexoxybenzoate?
The canonical SMILES for (2-bromo-4-methylphenyl) 4-hexoxybenzoate is CCCCCCOc1ccc(C(=O)Oc2ccc(C)cc2Br)cc1.
What is the InChIKey of (2-bromo-4-methylphenyl) 4-hexoxybenzoate?
The InChIKey is LLVAZUOYLDYZPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrO3/c1-3-4-5-6-13-23-17-10-8-16(9-11-17)20(22)24-19-12-7-15(2)14-18(19)21/h7-12,14H,3-6,13H2,1-2H3.
What are the key properties of (2-bromo-4-methylphenyl) 4-hexoxybenzoate?
(2-bromo-4-methylphenyl) 4-hexoxybenzoate has a molecular weight of 391.31 g/mol, XLogP of 5.94, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-methylphenyl) 4-hexoxybenzoate is sourced from PubChem (CID 23011402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).