(2-ethoxy-4-formylphenyl) 3-bromo-4-ethoxybenzoate

C18H17BrO5 — CID 23013422

IUPAC(2-ethoxy-4-formylphenyl) 3-bromo-4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)Oc2ccc(C=O)cc2OCC)cc1Br
InChIInChI=1S/C18H17BrO5/c1-3-22-15-8-6-13(10-14(15)19)18(21)24-16-7-5-12(11-20)9-17(16)23-4-2/h5-11H,3-4H2,1-2H3
InChIKeyQWHDAAUGLRUATK-UHFFFAOYSA-N
MW393.23 g/mol
LogP4.28
Rot. Bonds7

About (2-ethoxy-4-formylphenyl) 3-bromo-4-ethoxybenzoate

(2-ethoxy-4-formylphenyl) 3-bromo-4-ethoxybenzoate (PubChem CID 23013422) has the molecular formula C18H17BrO5 and a molecular weight of 393.23 g/mol. Its IUPAC name is (2-ethoxy-4-formylphenyl) 3-bromo-4-ethoxybenzoate.

Molecular Properties

Compound Name(2-ethoxy-4-formylphenyl) 3-bromo-4-ethoxybenzoate
PubChem CID23013422
Molecular FormulaC18H17BrO5
Molecular Weight393.23 g/mol
Exact Mass392.03
IUPAC Name(2-ethoxy-4-formylphenyl) 3-bromo-4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)Oc2ccc(C=O)cc2OCC)cc1Br
InChIInChI=1S/C18H17BrO5/c1-3-22-15-8-6-13(10-14(15)19)18(21)24-16-7-5-12(11-20)9-17(16)23-4-2/h5-11H,3-4H2,1-2H3
InChIKeyQWHDAAUGLRUATK-UHFFFAOYSA-N
XLogP4.28
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.23
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-ethoxy-4-formylphenyl) 3-bromo-4-propan-2-yloxybenzoate
CID 23012997
3-bromo-4-(3-bromo-4-ethoxybenzoyl)oxybenzoic acid
CID 54854376
(2-ethoxy-4-formylphenyl) 4-chloro-3-nitrobenzoate
CID 804677
(4-bromo-2,6-dimethylphenyl) 3-bromo-4-ethoxybenzoate
CID 23013394
(2-ethoxy-4-formylphenyl) 2-ethoxybenzoate
CID 23011379
(2-ethoxy-4-formylphenyl) furan-2-carboxylate
CID 672303
(2-phenylphenyl) 3-bromo-4-ethoxybenzoate
CID 23013390
prop-2-enyl 3-bromo-4-ethoxybenzoate
CID 54793268
4-[(2-ethoxy-4-formylphenoxy)methyl]benzoate
CID 4745695
(2-acetamidophenyl) 3-bromo-4-ethoxybenzoate
CID 23013408
(2-bromo-6-ethoxy-4-formylphenyl) 3-bromobenzoate
CID 4766839
(2-bromo-6-ethoxy-4-formylphenyl) 4-fluorobenzoate
CID 4766712

Frequently Asked Questions

What is the IUPAC name of (2-ethoxy-4-formylphenyl) 3-bromo-4-ethoxybenzoate?
The IUPAC name of (2-ethoxy-4-formylphenyl) 3-bromo-4-ethoxybenzoate (CID 23013422) is (2-ethoxy-4-formylphenyl) 3-bromo-4-ethoxybenzoate.
What is the SMILES notation for (2-ethoxy-4-formylphenyl) 3-bromo-4-ethoxybenzoate?
The canonical SMILES for (2-ethoxy-4-formylphenyl) 3-bromo-4-ethoxybenzoate is CCOc1ccc(C(=O)Oc2ccc(C=O)cc2OCC)cc1Br.
What is the InChIKey of (2-ethoxy-4-formylphenyl) 3-bromo-4-ethoxybenzoate?
The InChIKey is QWHDAAUGLRUATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrO5/c1-3-22-15-8-6-13(10-14(15)19)18(21)24-16-7-5-12(11-20)9-17(16)23-4-2/h5-11H,3-4H2,1-2H3.
What are the key properties of (2-ethoxy-4-formylphenyl) 3-bromo-4-ethoxybenzoate?
(2-ethoxy-4-formylphenyl) 3-bromo-4-ethoxybenzoate has a molecular weight of 393.23 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxy-4-formylphenyl) 3-bromo-4-ethoxybenzoate is sourced from PubChem (CID 23013422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).