(4-bromo-2-propan-2-ylphenyl) 3-bromo-4-butoxybenzoate

C20H22Br2O3 — CID 17188174

IUPAC(4-bromo-2-propan-2-ylphenyl) 3-bromo-4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)Oc2ccc(Br)cc2C(C)C)cc1Br
InChIInChI=1S/C20H22Br2O3/c1-4-5-10-24-19-8-6-14(11-17(19)22)20(23)25-18-9-7-15(21)12-16(18)13(2)3/h6-9,11-13H,4-5,10H2,1-3H3
InChIKeyWYMSYLITQVDAHW-UHFFFAOYSA-N
MW470.20 g/mol
LogP6.73
Rot. Bonds7

About (4-bromo-2-propan-2-ylphenyl) 3-bromo-4-butoxybenzoate

(4-bromo-2-propan-2-ylphenyl) 3-bromo-4-butoxybenzoate (PubChem CID 17188174) has the molecular formula C20H22Br2O3 and a molecular weight of 470.20 g/mol. Its IUPAC name is (4-bromo-2-propan-2-ylphenyl) 3-bromo-4-butoxybenzoate.

Molecular Properties

Compound Name(4-bromo-2-propan-2-ylphenyl) 3-bromo-4-butoxybenzoate
PubChem CID17188174
Molecular FormulaC20H22Br2O3
Molecular Weight470.20 g/mol
Exact Mass467.99
IUPAC Name(4-bromo-2-propan-2-ylphenyl) 3-bromo-4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)Oc2ccc(Br)cc2C(C)C)cc1Br
InChIInChI=1S/C20H22Br2O3/c1-4-5-10-24-19-8-6-14(11-17(19)22)20(23)25-18-9-7-15(21)12-16(18)13(2)3/h6-9,11-13H,4-5,10H2,1-3H3
InChIKeyWYMSYLITQVDAHW-UHFFFAOYSA-N
XLogP6.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.20
LogP ≤ 56.73
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-bromo-2-propan-2-ylphenyl) 3-bromo-4-methylbenzoate
CID 17188150
(2,4-dibromophenyl) 4-butoxybenzoate
CID 23011527
(2-acetylphenyl) 3-bromo-4-butoxybenzoate
CID 23012217
(4-propan-2-yloxycarbonylphenyl) 3-bromo-4-butoxybenzoate
CID 17160900
(4-bromo-2-propan-2-ylphenyl) 4-(2-methylpropoxy)benzoate
CID 17188163
(4-bromo-2,6-dimethylphenyl) 3-bromo-4-butoxybenzoate
CID 23012204
(2,4-dimethylphenyl) 3-bromo-4-butoxybenzoate
CID 23012184
(4-methylphenyl) 3-bromo-4-butoxybenzoate
CID 23012177
(4-benzoylphenyl) 3-bromo-4-butoxybenzoate
CID 43910944
(4-methoxycarbonylphenyl) 3-bromo-4-butoxybenzoate
CID 23012214
(4-bromo-2-methoxycarbonylphenyl) 3-bromo-4-(3-methylbutoxy)benzoate
CID 17339930
2-(3-bromo-4-propoxybenzoyl)oxy-5-chlorobenzoic acid
CID 54855208

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-propan-2-ylphenyl) 3-bromo-4-butoxybenzoate?
The IUPAC name of (4-bromo-2-propan-2-ylphenyl) 3-bromo-4-butoxybenzoate (CID 17188174) is (4-bromo-2-propan-2-ylphenyl) 3-bromo-4-butoxybenzoate.
What is the SMILES notation for (4-bromo-2-propan-2-ylphenyl) 3-bromo-4-butoxybenzoate?
The canonical SMILES for (4-bromo-2-propan-2-ylphenyl) 3-bromo-4-butoxybenzoate is CCCCOc1ccc(C(=O)Oc2ccc(Br)cc2C(C)C)cc1Br.
What is the InChIKey of (4-bromo-2-propan-2-ylphenyl) 3-bromo-4-butoxybenzoate?
The InChIKey is WYMSYLITQVDAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Br2O3/c1-4-5-10-24-19-8-6-14(11-17(19)22)20(23)25-18-9-7-15(21)12-16(18)13(2)3/h6-9,11-13H,4-5,10H2,1-3H3.
What are the key properties of (4-bromo-2-propan-2-ylphenyl) 3-bromo-4-butoxybenzoate?
(4-bromo-2-propan-2-ylphenyl) 3-bromo-4-butoxybenzoate has a molecular weight of 470.20 g/mol, XLogP of 6.73, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-propan-2-ylphenyl) 3-bromo-4-butoxybenzoate is sourced from PubChem (CID 17188174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).