(4-bromo-2-tert-butylphenyl) 4-propan-2-yloxybenzoate

C20H23BrO3 — CID 17074482

IUPAC(4-bromo-2-tert-butylphenyl) 4-propan-2-yloxybenzoate
SMILESCC(C)Oc1ccc(C(=O)Oc2ccc(Br)cc2C(C)(C)C)cc1
InChIInChI=1S/C20H23BrO3/c1-13(2)23-16-9-6-14(7-10-16)19(22)24-18-11-8-15(21)12-17(18)20(3,4)5/h6-13H,1-5H3
InChIKeyRXJBEFZYFDEFEG-UHFFFAOYSA-N
MW391.31 g/mol
LogP5.75
Rot. Bonds4

About (4-bromo-2-tert-butylphenyl) 4-propan-2-yloxybenzoate

(4-bromo-2-tert-butylphenyl) 4-propan-2-yloxybenzoate (PubChem CID 17074482) has the molecular formula C20H23BrO3 and a molecular weight of 391.31 g/mol. Its IUPAC name is (4-bromo-2-tert-butylphenyl) 4-propan-2-yloxybenzoate.

Molecular Properties

Compound Name(4-bromo-2-tert-butylphenyl) 4-propan-2-yloxybenzoate
PubChem CID17074482
Molecular FormulaC20H23BrO3
Molecular Weight391.31 g/mol
Exact Mass390.08
IUPAC Name(4-bromo-2-tert-butylphenyl) 4-propan-2-yloxybenzoate
SMILESCC(C)Oc1ccc(C(=O)Oc2ccc(Br)cc2C(C)(C)C)cc1
InChIInChI=1S/C20H23BrO3/c1-13(2)23-16-9-6-14(7-10-16)19(22)24-18-11-8-15(21)12-17(18)20(3,4)5/h6-13H,1-5H3
InChIKeyRXJBEFZYFDEFEG-UHFFFAOYSA-N
XLogP5.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.31
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4-bromo-2-tert-butylphenyl) 4-propan-2-yloxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-bromo-2-tert-butylphenyl) 4-methylbenzoate
CID 17074458
(4-bromo-2-tert-butylphenyl) 4-propoxybenzoate
CID 17074476
(2-bromo-4-ethylphenyl) 4-propan-2-yloxybenzoate
CID 23011933
[3-tert-butyl-4-(4-ethylbenzoyl)oxyphenyl] 4-ethylbenzoate;ethane
CID 91445499
5-bromo-2-(4-butan-2-yloxybenzoyl)oxybenzoic acid
CID 54854474
(4-bromo-2-tert-butylphenyl) 5-bromofuran-2-carboxylate
CID 17074460
4-(4-propan-2-yloxybenzoyl)oxybenzoic acid
CID 54854478
(2-tert-butyl-4-methylphenyl) 4-propan-2-ylbenzoate
CID 2071946
(4-bromo-2-tert-butylphenyl) thiophene-2-carboxylate
CID 17074452
(4-bromo-2-tert-butylphenyl) 2-methoxybenzoate
CID 17074467
2-tert-butyl-1-methoxy-4-propan-2-yloxybenzene
CID 13056323
4-[(4-bromo-2-tert-butylphenoxy)methyl]benzoic acid
CID 20988596

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-tert-butylphenyl) 4-propan-2-yloxybenzoate?
The IUPAC name of (4-bromo-2-tert-butylphenyl) 4-propan-2-yloxybenzoate (CID 17074482) is (4-bromo-2-tert-butylphenyl) 4-propan-2-yloxybenzoate.
What is the SMILES notation for (4-bromo-2-tert-butylphenyl) 4-propan-2-yloxybenzoate?
The canonical SMILES for (4-bromo-2-tert-butylphenyl) 4-propan-2-yloxybenzoate is CC(C)Oc1ccc(C(=O)Oc2ccc(Br)cc2C(C)(C)C)cc1.
What is the InChIKey of (4-bromo-2-tert-butylphenyl) 4-propan-2-yloxybenzoate?
The InChIKey is RXJBEFZYFDEFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrO3/c1-13(2)23-16-9-6-14(7-10-16)19(22)24-18-11-8-15(21)12-17(18)20(3,4)5/h6-13H,1-5H3.
What are the key properties of (4-bromo-2-tert-butylphenyl) 4-propan-2-yloxybenzoate?
(4-bromo-2-tert-butylphenyl) 4-propan-2-yloxybenzoate has a molecular weight of 391.31 g/mol, XLogP of 5.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-tert-butylphenyl) 4-propan-2-yloxybenzoate is sourced from PubChem (CID 17074482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).