(2-propan-2-ylphenyl) 5-bromo-2-(2-phenylethoxy)benzoate

C24H23BrO3 — CID 23013157

IUPAC(2-propan-2-ylphenyl) 5-bromo-2-(2-phenylethoxy)benzoate
SMILESCC(C)c1ccccc1OC(=O)c1cc(Br)ccc1OCCc1ccccc1
InChIInChI=1S/C24H23BrO3/c1-17(2)20-10-6-7-11-23(20)28-24(26)21-16-19(25)12-13-22(21)27-15-14-18-8-4-3-5-9-18/h3-13,16-17H,14-15H2,1-2H3
InChIKeyZZHNYQKDIHANPT-UHFFFAOYSA-N
MW439.35 g/mol
LogP6.41
Rot. Bonds7

About (2-propan-2-ylphenyl) 5-bromo-2-(2-phenylethoxy)benzoate

(2-propan-2-ylphenyl) 5-bromo-2-(2-phenylethoxy)benzoate (PubChem CID 23013157) has the molecular formula C24H23BrO3 and a molecular weight of 439.35 g/mol. Its IUPAC name is (2-propan-2-ylphenyl) 5-bromo-2-(2-phenylethoxy)benzoate.

Molecular Properties

Compound Name(2-propan-2-ylphenyl) 5-bromo-2-(2-phenylethoxy)benzoate
PubChem CID23013157
Molecular FormulaC24H23BrO3
Molecular Weight439.35 g/mol
Exact Mass438.08
IUPAC Name(2-propan-2-ylphenyl) 5-bromo-2-(2-phenylethoxy)benzoate
SMILESCC(C)c1ccccc1OC(=O)c1cc(Br)ccc1OCCc1ccccc1
InChIInChI=1S/C24H23BrO3/c1-17(2)20-10-6-7-11-23(20)28-24(26)21-16-19(25)12-13-22(21)27-15-14-18-8-4-3-5-9-18/h3-13,16-17H,14-15H2,1-2H3
InChIKeyZZHNYQKDIHANPT-UHFFFAOYSA-N
XLogP6.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.35
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-[2-(2-propan-2-ylphenoxy)ethoxy]benzoic acid
CID 22683649
5-bromo-2-(2-phenylethoxy)benzoic acid
CID 16641240
4-bromo-1-(2-phenylethoxy)-2-propan-2-ylbenzene
CID 115401938
[3-(propanoylamino)phenyl] 5-bromo-2-(2-phenylethoxy)benzoate
CID 17073264
5-bromo-2-[2-(2-propan-2-ylphenoxy)acetyl]oxybenzoic acid
CID 54854378
5-bromo-N-[2-[[5-bromo-2-(2-phenylethoxy)benzoyl]amino]ethyl]-2-(2-phenylethoxy)benzamide
CID 17046885
(2-formylnaphthalen-1-yl) 5-bromo-2-(2-phenylethoxy)benzoate
CID 23013192
5-bromo-N-(2-methoxyethyl)-2-(2-phenylethoxy)benzamide
CID 17046177
3-phenylpropyl 5-bromo-2-ethoxybenzoate
CID 23012843
N-benzyl-5-bromo-2-(2-phenylethoxy)benzamide
CID 17046109
5-bromo-2-[2-(2-methylpropoxy)benzoyl]oxybenzoic acid
CID 54854563
(2-methylphenyl) 5-bromo-2-propoxybenzoate
CID 23012690

Frequently Asked Questions

What is the IUPAC name of (2-propan-2-ylphenyl) 5-bromo-2-(2-phenylethoxy)benzoate?
The IUPAC name of (2-propan-2-ylphenyl) 5-bromo-2-(2-phenylethoxy)benzoate (CID 23013157) is (2-propan-2-ylphenyl) 5-bromo-2-(2-phenylethoxy)benzoate.
What is the SMILES notation for (2-propan-2-ylphenyl) 5-bromo-2-(2-phenylethoxy)benzoate?
The canonical SMILES for (2-propan-2-ylphenyl) 5-bromo-2-(2-phenylethoxy)benzoate is CC(C)c1ccccc1OC(=O)c1cc(Br)ccc1OCCc1ccccc1.
What is the InChIKey of (2-propan-2-ylphenyl) 5-bromo-2-(2-phenylethoxy)benzoate?
The InChIKey is ZZHNYQKDIHANPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrO3/c1-17(2)20-10-6-7-11-23(20)28-24(26)21-16-19(25)12-13-22(21)27-15-14-18-8-4-3-5-9-18/h3-13,16-17H,14-15H2,1-2H3.
What are the key properties of (2-propan-2-ylphenyl) 5-bromo-2-(2-phenylethoxy)benzoate?
(2-propan-2-ylphenyl) 5-bromo-2-(2-phenylethoxy)benzoate has a molecular weight of 439.35 g/mol, XLogP of 6.41, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-propan-2-ylphenyl) 5-bromo-2-(2-phenylethoxy)benzoate is sourced from PubChem (CID 23013157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).