(2-bromo-4-methylphenyl) 4-ethoxybenzoate

C16H15BrO3 — CID 23011316

IUPAC(2-bromo-4-methylphenyl) 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)Oc2ccc(C)cc2Br)cc1
InChIInChI=1S/C16H15BrO3/c1-3-19-13-7-5-12(6-8-13)16(18)20-15-9-4-11(2)10-14(15)17/h4-10H,3H2,1-2H3
InChIKeyFEDQGMXNHCSKDG-UHFFFAOYSA-N
MW335.20 g/mol
LogP4.38
Rot. Bonds4

About (2-bromo-4-methylphenyl) 4-ethoxybenzoate

(2-bromo-4-methylphenyl) 4-ethoxybenzoate (PubChem CID 23011316) has the molecular formula C16H15BrO3 and a molecular weight of 335.20 g/mol. Its IUPAC name is (2-bromo-4-methylphenyl) 4-ethoxybenzoate.

Molecular Properties

Compound Name(2-bromo-4-methylphenyl) 4-ethoxybenzoate
PubChem CID23011316
Molecular FormulaC16H15BrO3
Molecular Weight335.20 g/mol
Exact Mass334.02
IUPAC Name(2-bromo-4-methylphenyl) 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)Oc2ccc(C)cc2Br)cc1
InChIInChI=1S/C16H15BrO3/c1-3-19-13-7-5-12(6-8-13)16(18)20-15-9-4-11(2)10-14(15)17/h4-10H,3H2,1-2H3
InChIKeyFEDQGMXNHCSKDG-UHFFFAOYSA-N
XLogP4.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.20
LogP ≤ 54.38
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

[2-(4-ethoxybenzoyl)oxy-4-methylphenyl] 4-ethoxybenzoate
CID 89316191
(2-bromo-4-methylphenyl) 4-hexoxybenzoate
CID 23011402
(2-bromo-4-methylphenyl) 4-ethylbenzoate
CID 19225901
(2,4-dibromophenyl) 4-butoxybenzoate
CID 23011527
(2-bromo-4-methylphenyl) 3,5-dimethoxybenzoate
CID 7917990
(5-ethyl-2-methylphenyl) 4-ethoxybenzoate
CID 836922
3-bromo-4-(3-bromo-4-ethoxybenzoyl)oxybenzoic acid
CID 54854376
(2,4-dimethylphenyl) 3-bromo-4-butoxybenzoate
CID 23012184
(2-ethoxyphenyl) 4-ethoxybenzoate
CID 176892652
(4-methylphenyl) 3-bromo-4-butoxybenzoate
CID 23012177
3-bromo-4-[4-(2-methylpropoxy)benzoyl]oxybenzoic acid
CID 54854552
2-bromo-1-ethoxy-4-methylbenzene;ethane
CID 143442482

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-methylphenyl) 4-ethoxybenzoate?
The IUPAC name of (2-bromo-4-methylphenyl) 4-ethoxybenzoate (CID 23011316) is (2-bromo-4-methylphenyl) 4-ethoxybenzoate.
What is the SMILES notation for (2-bromo-4-methylphenyl) 4-ethoxybenzoate?
The canonical SMILES for (2-bromo-4-methylphenyl) 4-ethoxybenzoate is CCOc1ccc(C(=O)Oc2ccc(C)cc2Br)cc1.
What is the InChIKey of (2-bromo-4-methylphenyl) 4-ethoxybenzoate?
The InChIKey is FEDQGMXNHCSKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrO3/c1-3-19-13-7-5-12(6-8-13)16(18)20-15-9-4-11(2)10-14(15)17/h4-10H,3H2,1-2H3.
What are the key properties of (2-bromo-4-methylphenyl) 4-ethoxybenzoate?
(2-bromo-4-methylphenyl) 4-ethoxybenzoate has a molecular weight of 335.20 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-methylphenyl) 4-ethoxybenzoate is sourced from PubChem (CID 23011316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).