(2-bromo-6-ethoxy-4-formylphenyl) 2,4-dichlorobenzoate

C16H11BrCl2O4 — CID 4766628

IUPAC(2-bromo-6-ethoxy-4-formylphenyl) 2,4-dichlorobenzoate
SMILESCCOc1cc(C=O)cc(Br)c1OC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H11BrCl2O4/c1-2-22-14-6-9(8-20)5-12(17)15(14)23-16(21)11-4-3-10(18)7-13(11)19/h3-8H,2H2,1H3
InChIKeySKOCDUPCYCOXAF-UHFFFAOYSA-N
MW418.07 g/mol
LogP5.19
Rot. Bonds5

About (2-bromo-6-ethoxy-4-formylphenyl) 2,4-dichlorobenzoate

(2-bromo-6-ethoxy-4-formylphenyl) 2,4-dichlorobenzoate (PubChem CID 4766628) has the molecular formula C16H11BrCl2O4 and a molecular weight of 418.07 g/mol. Its IUPAC name is (2-bromo-6-ethoxy-4-formylphenyl) 2,4-dichlorobenzoate.

Molecular Properties

Compound Name(2-bromo-6-ethoxy-4-formylphenyl) 2,4-dichlorobenzoate
PubChem CID4766628
Molecular FormulaC16H11BrCl2O4
Molecular Weight418.07 g/mol
Exact Mass415.92
IUPAC Name(2-bromo-6-ethoxy-4-formylphenyl) 2,4-dichlorobenzoate
SMILESCCOc1cc(C=O)cc(Br)c1OC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H11BrCl2O4/c1-2-22-14-6-9(8-20)5-12(17)15(14)23-16(21)11-4-3-10(18)7-13(11)19/h3-8H,2H2,1H3
InChIKeySKOCDUPCYCOXAF-UHFFFAOYSA-N
XLogP5.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.07
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2-bromo-6-ethoxy-4-formylphenyl) 2,4-dichlorobenzoate 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-6-ethoxy-4-(morpholine-4-carbothioyl)phenyl] 2,4-dichlorobenzoate
CID 1368569
(2-bromo-6-ethoxy-4-formylphenyl) 3-bromobenzoate
CID 4766839
(2-bromo-6-ethoxy-4-formylphenyl) 4-fluorobenzoate
CID 4766712
[2-bromo-4-[(E)-3-chloro-3-oxoprop-1-enyl]-6-ethoxyphenyl] naphthalene-1-carboxylate
CID 91689875
[2-bromo-6-ethoxy-4-[(Z)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-chlorobenzoate
CID 19662184
2-(2-bromo-6-ethoxy-4-formylphenoxy)-N-(2-chlorophenyl)acetamide
CID 1284879
3-bromo-N'-(2,4-dichlorobenzoyl)-4-ethoxybenzohydrazide
CID 17073868
3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxybenzaldehyde
CID 66528859
[4-[(carbamoylhydrazinylidene)methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate
CID 4156019
ethyl (2R)-2-(2-bromo-6-ethoxy-4-formylphenoxy)propanoate
CID 42573561
[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromo-6-ethoxyphenyl] 4-chlorobenzoate
CID 1311319
3-bromo-5-ethoxy-4-(6-hydroxyhexoxy)benzaldehyde
CID 107703888

Frequently Asked Questions

What is the IUPAC name of (2-bromo-6-ethoxy-4-formylphenyl) 2,4-dichlorobenzoate?
The IUPAC name of (2-bromo-6-ethoxy-4-formylphenyl) 2,4-dichlorobenzoate (CID 4766628) is (2-bromo-6-ethoxy-4-formylphenyl) 2,4-dichlorobenzoate.
What is the SMILES notation for (2-bromo-6-ethoxy-4-formylphenyl) 2,4-dichlorobenzoate?
The canonical SMILES for (2-bromo-6-ethoxy-4-formylphenyl) 2,4-dichlorobenzoate is CCOc1cc(C=O)cc(Br)c1OC(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of (2-bromo-6-ethoxy-4-formylphenyl) 2,4-dichlorobenzoate?
The InChIKey is SKOCDUPCYCOXAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrCl2O4/c1-2-22-14-6-9(8-20)5-12(17)15(14)23-16(21)11-4-3-10(18)7-13(11)19/h3-8H,2H2,1H3.
What are the key properties of (2-bromo-6-ethoxy-4-formylphenyl) 2,4-dichlorobenzoate?
(2-bromo-6-ethoxy-4-formylphenyl) 2,4-dichlorobenzoate has a molecular weight of 418.07 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-6-ethoxy-4-formylphenyl) 2,4-dichlorobenzoate is sourced from PubChem (CID 4766628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).