(4-methylphenyl) 3-bromo-4-butoxybenzoate

C18H19BrO3 — CID 23012177

IUPAC(4-methylphenyl) 3-bromo-4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)Oc2ccc(C)cc2)cc1Br
InChIInChI=1S/C18H19BrO3/c1-3-4-11-21-17-10-7-14(12-16(17)19)18(20)22-15-8-5-13(2)6-9-15/h5-10,12H,3-4,11H2,1-2H3
InChIKeySZWOHQJJLTWMCE-UHFFFAOYSA-N
MW363.25 g/mol
LogP5.16
Rot. Bonds6

About (4-methylphenyl) 3-bromo-4-butoxybenzoate

(4-methylphenyl) 3-bromo-4-butoxybenzoate (PubChem CID 23012177) has the molecular formula C18H19BrO3 and a molecular weight of 363.25 g/mol. Its IUPAC name is (4-methylphenyl) 3-bromo-4-butoxybenzoate.

Molecular Properties

Compound Name(4-methylphenyl) 3-bromo-4-butoxybenzoate
PubChem CID23012177
Molecular FormulaC18H19BrO3
Molecular Weight363.25 g/mol
Exact Mass362.05
IUPAC Name(4-methylphenyl) 3-bromo-4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)Oc2ccc(C)cc2)cc1Br
InChIInChI=1S/C18H19BrO3/c1-3-4-11-21-17-10-7-14(12-16(17)19)18(20)22-15-8-5-13(2)6-9-15/h5-10,12H,3-4,11H2,1-2H3
InChIKeySZWOHQJJLTWMCE-UHFFFAOYSA-N
XLogP5.16
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.25
LogP ≤ 55.16
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

(4-methoxycarbonylphenyl) 3-bromo-4-butoxybenzoate
CID 23012214
[4-(4-octoxyphenyl)phenyl] 3-bromo-4-pentoxybenzoate
CID 19846838
(2,4-dimethylphenyl) 3-bromo-4-butoxybenzoate
CID 23012184
(4-benzoylphenyl) 3-bromo-4-butoxybenzoate
CID 43910944
(4-propan-2-yloxycarbonylphenyl) 3-bromo-4-butoxybenzoate
CID 17160900
4-(3-bromo-4-propoxybenzoyl)oxybenzoic acid
CID 54854236
[4-(2-methylbutan-2-yl)phenyl] 3-bromo-4-butoxybenzoate
CID 23012232
(4-phenylphenyl) 3-bromo-4-propoxybenzoate
CID 23012635
(4-bromo-2,6-dimethylphenyl) 3-bromo-4-butoxybenzoate
CID 23012204
(4-methylphenyl) 3-fluoro-4-pentoxybenzoate
CID 71386436
(4-benzoylphenyl) 3-bromo-4-propoxybenzoate
CID 43910954
[4-(5-heptylpyrimidin-2-yl)phenyl] 3-bromo-4-hexoxybenzoate
CID 21246931

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 3-bromo-4-butoxybenzoate?
The IUPAC name of (4-methylphenyl) 3-bromo-4-butoxybenzoate (CID 23012177) is (4-methylphenyl) 3-bromo-4-butoxybenzoate.
What is the SMILES notation for (4-methylphenyl) 3-bromo-4-butoxybenzoate?
The canonical SMILES for (4-methylphenyl) 3-bromo-4-butoxybenzoate is CCCCOc1ccc(C(=O)Oc2ccc(C)cc2)cc1Br.
What is the InChIKey of (4-methylphenyl) 3-bromo-4-butoxybenzoate?
The InChIKey is SZWOHQJJLTWMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrO3/c1-3-4-11-21-17-10-7-14(12-16(17)19)18(20)22-15-8-5-13(2)6-9-15/h5-10,12H,3-4,11H2,1-2H3.
What are the key properties of (4-methylphenyl) 3-bromo-4-butoxybenzoate?
(4-methylphenyl) 3-bromo-4-butoxybenzoate has a molecular weight of 363.25 g/mol, XLogP of 5.16, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 3-bromo-4-butoxybenzoate is sourced from PubChem (CID 23012177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).