[4-(2-methylbutan-2-yl)phenyl] 3-bromo-4-butoxybenzoate

C22H27BrO3 — CID 23012232

IUPAC[4-(2-methylbutan-2-yl)phenyl] 3-bromo-4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)Oc2ccc(C(C)(C)CC)cc2)cc1Br
InChIInChI=1S/C22H27BrO3/c1-5-7-14-25-20-13-8-16(15-19(20)23)21(24)26-18-11-9-17(10-12-18)22(3,4)6-2/h8-13,15H,5-7,14H2,1-4H3
InChIKeyCGUSTIQRSNMNDL-UHFFFAOYSA-N
MW419.36 g/mol
LogP6.53
Rot. Bonds8

About [4-(2-methylbutan-2-yl)phenyl] 3-bromo-4-butoxybenzoate

[4-(2-methylbutan-2-yl)phenyl] 3-bromo-4-butoxybenzoate (PubChem CID 23012232) has the molecular formula C22H27BrO3 and a molecular weight of 419.36 g/mol. Its IUPAC name is [4-(2-methylbutan-2-yl)phenyl] 3-bromo-4-butoxybenzoate.

Molecular Properties

Compound Name[4-(2-methylbutan-2-yl)phenyl] 3-bromo-4-butoxybenzoate
PubChem CID23012232
Molecular FormulaC22H27BrO3
Molecular Weight419.36 g/mol
Exact Mass418.11
IUPAC Name[4-(2-methylbutan-2-yl)phenyl] 3-bromo-4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)Oc2ccc(C(C)(C)CC)cc2)cc1Br
InChIInChI=1S/C22H27BrO3/c1-5-7-14-25-20-13-8-16(15-19(20)23)21(24)26-18-11-9-17(10-12-18)22(3,4)6-2/h8-13,15H,5-7,14H2,1-4H3
InChIKeyCGUSTIQRSNMNDL-UHFFFAOYSA-N
XLogP6.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.36
LogP ≤ 56.53
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-methylphenyl) 3-bromo-4-butoxybenzoate
CID 23012177
(4-methoxycarbonylphenyl) 3-bromo-4-butoxybenzoate
CID 23012214
4-(3-bromo-4-propoxybenzoyl)oxybenzoic acid
CID 54854236
(4-benzoylphenyl) 3-bromo-4-butoxybenzoate
CID 43910944
[4-(4-octoxyphenyl)phenyl] 3-bromo-4-pentoxybenzoate
CID 19846838
(4-propan-2-yloxycarbonylphenyl) 3-bromo-4-butoxybenzoate
CID 17160900
(4-benzoylphenyl) 3-bromo-4-propoxybenzoate
CID 43910954
(4-phenylphenyl) 3-bromo-4-propoxybenzoate
CID 23012635
(2,4-dimethylphenyl) 3-bromo-4-butoxybenzoate
CID 23012184
(4-bromo-2,6-dimethylphenyl) 3-bromo-4-butoxybenzoate
CID 23012204
[4-(2-methylpropoxycarbonyl)phenyl] 3-bromo-4-propoxybenzoate
CID 17149639
bis[4-(3,4-didecoxybenzoyl)oxyphenyl] benzene-1,4-dicarboxylate
CID 102070228

Frequently Asked Questions

What is the IUPAC name of [4-(2-methylbutan-2-yl)phenyl] 3-bromo-4-butoxybenzoate?
The IUPAC name of [4-(2-methylbutan-2-yl)phenyl] 3-bromo-4-butoxybenzoate (CID 23012232) is [4-(2-methylbutan-2-yl)phenyl] 3-bromo-4-butoxybenzoate.
What is the SMILES notation for [4-(2-methylbutan-2-yl)phenyl] 3-bromo-4-butoxybenzoate?
The canonical SMILES for [4-(2-methylbutan-2-yl)phenyl] 3-bromo-4-butoxybenzoate is CCCCOc1ccc(C(=O)Oc2ccc(C(C)(C)CC)cc2)cc1Br.
What is the InChIKey of [4-(2-methylbutan-2-yl)phenyl] 3-bromo-4-butoxybenzoate?
The InChIKey is CGUSTIQRSNMNDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrO3/c1-5-7-14-25-20-13-8-16(15-19(20)23)21(24)26-18-11-9-17(10-12-18)22(3,4)6-2/h8-13,15H,5-7,14H2,1-4H3.
What are the key properties of [4-(2-methylbutan-2-yl)phenyl] 3-bromo-4-butoxybenzoate?
[4-(2-methylbutan-2-yl)phenyl] 3-bromo-4-butoxybenzoate has a molecular weight of 419.36 g/mol, XLogP of 6.53, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylbutan-2-yl)phenyl] 3-bromo-4-butoxybenzoate is sourced from PubChem (CID 23012232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).