(2-bromo-4-ethylphenyl) 5-bromo-2-propan-2-yloxybenzoate

C18H18Br2O3 — CID 23013240

IUPAC(2-bromo-4-ethylphenyl) 5-bromo-2-propan-2-yloxybenzoate
SMILESCCc1ccc(OC(=O)c2cc(Br)ccc2OC(C)C)c(Br)c1
InChIInChI=1S/C18H18Br2O3/c1-4-12-5-7-17(15(20)9-12)23-18(21)14-10-13(19)6-8-16(14)22-11(2)3/h5-11H,4H2,1-3H3
InChIKeyWSGBWDGQQQDHSF-UHFFFAOYSA-N
MW442.15 g/mol
LogP5.78
Rot. Bonds5

About (2-bromo-4-ethylphenyl) 5-bromo-2-propan-2-yloxybenzoate

(2-bromo-4-ethylphenyl) 5-bromo-2-propan-2-yloxybenzoate (PubChem CID 23013240) has the molecular formula C18H18Br2O3 and a molecular weight of 442.15 g/mol. Its IUPAC name is (2-bromo-4-ethylphenyl) 5-bromo-2-propan-2-yloxybenzoate.

Molecular Properties

Compound Name(2-bromo-4-ethylphenyl) 5-bromo-2-propan-2-yloxybenzoate
PubChem CID23013240
Molecular FormulaC18H18Br2O3
Molecular Weight442.15 g/mol
Exact Mass439.96
IUPAC Name(2-bromo-4-ethylphenyl) 5-bromo-2-propan-2-yloxybenzoate
SMILESCCc1ccc(OC(=O)c2cc(Br)ccc2OC(C)C)c(Br)c1
InChIInChI=1S/C18H18Br2O3/c1-4-12-5-7-17(15(20)9-12)23-18(21)14-10-13(19)6-8-16(14)22-11(2)3/h5-11H,4H2,1-3H3
InChIKeyWSGBWDGQQQDHSF-UHFFFAOYSA-N
XLogP5.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.15
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2-bromo-4-ethylphenyl) 5-bromo-2-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

5-bromo-N'-[2-(2-bromo-4-ethylphenoxy)acetyl]-2-propan-2-yloxybenzohydrazide
CID 17051749
(2-bromo-4-ethylphenyl) 4-propan-2-yloxybenzoate
CID 23011933
phenyl 5-bromo-2-propan-2-yloxybenzoate
CID 23013210
1-(5-bromo-2-propan-2-yloxyphenyl)ethanone
CID 60643994
(2-bromo-4-butan-2-ylphenyl) 5-bromo-2-methoxybenzoate
CID 17187856
5-bromo-2-propan-2-yloxybenzamide
CID 17052192
(2-bromo-4-ethylphenyl) 2-(4-bromo-2-chlorophenoxy)acetate
CID 23011150
(3-chloro-4-methylphenyl) 5-bromo-2-propan-2-yloxybenzoate
CID 23013215
N'-[2-(2-bromo-4-ethylphenoxy)acetyl]-2-propan-2-yloxybenzohydrazide
CID 17045696
5-bromo-2-[5-bromo-2-(2-methylpropoxy)benzoyl]oxybenzoic acid
CID 54854198
[4-(3-phenylpropoxycarbonyl)phenyl] 5-bromo-2-propan-2-yloxybenzoate
CID 17138040
[4-(5-bromo-2-propan-2-yloxybenzoyl)piperazin-1-yl]-(5-bromo-2-propan-2-yloxyphenyl)methanone
CID 17052202

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-ethylphenyl) 5-bromo-2-propan-2-yloxybenzoate?
The IUPAC name of (2-bromo-4-ethylphenyl) 5-bromo-2-propan-2-yloxybenzoate (CID 23013240) is (2-bromo-4-ethylphenyl) 5-bromo-2-propan-2-yloxybenzoate.
What is the SMILES notation for (2-bromo-4-ethylphenyl) 5-bromo-2-propan-2-yloxybenzoate?
The canonical SMILES for (2-bromo-4-ethylphenyl) 5-bromo-2-propan-2-yloxybenzoate is CCc1ccc(OC(=O)c2cc(Br)ccc2OC(C)C)c(Br)c1.
What is the InChIKey of (2-bromo-4-ethylphenyl) 5-bromo-2-propan-2-yloxybenzoate?
The InChIKey is WSGBWDGQQQDHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Br2O3/c1-4-12-5-7-17(15(20)9-12)23-18(21)14-10-13(19)6-8-16(14)22-11(2)3/h5-11H,4H2,1-3H3.
What are the key properties of (2-bromo-4-ethylphenyl) 5-bromo-2-propan-2-yloxybenzoate?
(2-bromo-4-ethylphenyl) 5-bromo-2-propan-2-yloxybenzoate has a molecular weight of 442.15 g/mol, XLogP of 5.78, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-ethylphenyl) 5-bromo-2-propan-2-yloxybenzoate is sourced from PubChem (CID 23013240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).