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

C18H19BrO3 — CID 23011933

IUPAC(2-bromo-4-ethylphenyl) 4-propan-2-yloxybenzoate
SMILESCCc1ccc(OC(=O)c2ccc(OC(C)C)cc2)c(Br)c1
InChIInChI=1S/C18H19BrO3/c1-4-13-5-10-17(16(19)11-13)22-18(20)14-6-8-15(9-7-14)21-12(2)3/h5-12H,4H2,1-3H3
InChIKeyOMZVJUQVPFYXPO-UHFFFAOYSA-N
MW363.25 g/mol
LogP5.02
Rot. Bonds5

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

(2-bromo-4-ethylphenyl) 4-propan-2-yloxybenzoate (PubChem CID 23011933) has the molecular formula C18H19BrO3 and a molecular weight of 363.25 g/mol. Its IUPAC name is (2-bromo-4-ethylphenyl) 4-propan-2-yloxybenzoate.

Molecular Properties

Compound Name(2-bromo-4-ethylphenyl) 4-propan-2-yloxybenzoate
PubChem CID23011933
Molecular FormulaC18H19BrO3
Molecular Weight363.25 g/mol
Exact Mass362.05
IUPAC Name(2-bromo-4-ethylphenyl) 4-propan-2-yloxybenzoate
SMILESCCc1ccc(OC(=O)c2ccc(OC(C)C)cc2)c(Br)c1
InChIInChI=1S/C18H19BrO3/c1-4-13-5-10-17(16(19)11-13)22-18(20)14-6-8-15(9-7-14)21-12(2)3/h5-12H,4H2,1-3H3
InChIKeyOMZVJUQVPFYXPO-UHFFFAOYSA-N
XLogP5.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.25
LogP ≤ 55.02
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) 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

(2-bromo-4-ethylphenyl) 5-bromo-2-propan-2-yloxybenzoate
CID 23013240
(2-bromo-4-methylphenyl) 4-ethylbenzoate
CID 19225901
(4-bromo-2-tert-butylphenyl) 4-propan-2-yloxybenzoate
CID 17074482
[4-(2-methylpropoxycarbonyl)phenyl] 3-bromo-4-propan-2-yloxybenzoate
CID 17149644
(2-bromo-4-methylphenyl) 4-ethoxybenzoate
CID 23011316
N'-[2-(2-bromo-4-ethylphenoxy)acetyl]-4-butan-2-yloxybenzohydrazide
CID 17141437
3-bromo-4-[4-(2-methylpropoxy)benzoyl]oxybenzoic acid
CID 54854552
(4-benzoyloxy-3-bromophenyl) benzoate
CID 1103889
(2,4-dibromophenyl) 4-butoxybenzoate
CID 23011527
5-bromo-2-(4-butan-2-yloxybenzoyl)oxybenzoic acid
CID 54854474
[6-(4-ethylbenzoyl)oxynaphthalen-2-yl] 4-ethylbenzoate
CID 59281890
(6-bromonaphthalen-2-yl) 4-ethylbenzoate
CID 4038314

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-ethylphenyl) 4-propan-2-yloxybenzoate?
The IUPAC name of (2-bromo-4-ethylphenyl) 4-propan-2-yloxybenzoate (CID 23011933) is (2-bromo-4-ethylphenyl) 4-propan-2-yloxybenzoate.
What is the SMILES notation for (2-bromo-4-ethylphenyl) 4-propan-2-yloxybenzoate?
The canonical SMILES for (2-bromo-4-ethylphenyl) 4-propan-2-yloxybenzoate is CCc1ccc(OC(=O)c2ccc(OC(C)C)cc2)c(Br)c1.
What is the InChIKey of (2-bromo-4-ethylphenyl) 4-propan-2-yloxybenzoate?
The InChIKey is OMZVJUQVPFYXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrO3/c1-4-13-5-10-17(16(19)11-13)22-18(20)14-6-8-15(9-7-14)21-12(2)3/h5-12H,4H2,1-3H3.
What are the key properties of (2-bromo-4-ethylphenyl) 4-propan-2-yloxybenzoate?
(2-bromo-4-ethylphenyl) 4-propan-2-yloxybenzoate has a molecular weight of 363.25 g/mol, XLogP of 5.02, 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) 4-propan-2-yloxybenzoate is sourced from PubChem (CID 23011933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).