(4-bromo-2-formylphenyl) 5-bromo-2-ethoxybenzoate

C16H12Br2O4 — CID 23012866

IUPAC(4-bromo-2-formylphenyl) 5-bromo-2-ethoxybenzoate
SMILESCCOc1ccc(Br)cc1C(=O)Oc1ccc(Br)cc1C=O
InChIInChI=1S/C16H12Br2O4/c1-2-21-15-6-4-12(18)8-13(15)16(20)22-14-5-3-11(17)7-10(14)9-19/h3-9H,2H2,1H3
InChIKeyBJELKDVAQHWVLZ-UHFFFAOYSA-N
MW428.08 g/mol
LogP4.64
Rot. Bonds5

About (4-bromo-2-formylphenyl) 5-bromo-2-ethoxybenzoate

(4-bromo-2-formylphenyl) 5-bromo-2-ethoxybenzoate (PubChem CID 23012866) has the molecular formula C16H12Br2O4 and a molecular weight of 428.08 g/mol. Its IUPAC name is (4-bromo-2-formylphenyl) 5-bromo-2-ethoxybenzoate.

Molecular Properties

Compound Name(4-bromo-2-formylphenyl) 5-bromo-2-ethoxybenzoate
PubChem CID23012866
Molecular FormulaC16H12Br2O4
Molecular Weight428.08 g/mol
Exact Mass425.91
IUPAC Name(4-bromo-2-formylphenyl) 5-bromo-2-ethoxybenzoate
SMILESCCOc1ccc(Br)cc1C(=O)Oc1ccc(Br)cc1C=O
InChIInChI=1S/C16H12Br2O4/c1-2-21-15-6-4-12(18)8-13(15)16(20)22-14-5-3-11(17)7-10(14)9-19/h3-9H,2H2,1H3
InChIKeyBJELKDVAQHWVLZ-UHFFFAOYSA-N
XLogP4.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.08
LogP ≤ 54.64
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'}

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Related Compounds

(4-bromo-2-ethoxycarbonylphenyl) 5-bromo-2-ethoxybenzoate
CID 23012871
ethyl 5-bromo-2-(2-ethoxybenzoyl)oxybenzoate
CID 17343270
(4-bromo-2-formylphenyl) 3-bromobenzoate
CID 4766842
3-(5-bromo-2-ethoxybenzoyl)oxybenzoic acid
CID 54855265
(4-bromo-2-formylphenyl) 2-fluorobenzoate
CID 1331601
(2-formyl-4-nitrophenyl) 2-ethoxybenzoate
CID 23011376
ethyl 2-(4-bromo-2-formylphenoxy)acetate
CID 880259
ethyl 3-(4-bromo-2-formylphenoxy)propanoate
CID 91656144
(4-bromo-2-formylphenyl) 2,2-dimethylpropanoate
CID 134095044
(2-ethoxy-4-formylphenyl) 2-ethoxybenzoate
CID 23011379
1-(5-bromo-2-ethoxyphenyl)-2-methoxyethanone
CID 82051142
4-(5-bromo-2-ethoxyphenyl)-4-hydroxy-2-oxobut-3-enoic acid
CID 75313138

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-formylphenyl) 5-bromo-2-ethoxybenzoate?
The IUPAC name of (4-bromo-2-formylphenyl) 5-bromo-2-ethoxybenzoate (CID 23012866) is (4-bromo-2-formylphenyl) 5-bromo-2-ethoxybenzoate.
What is the SMILES notation for (4-bromo-2-formylphenyl) 5-bromo-2-ethoxybenzoate?
The canonical SMILES for (4-bromo-2-formylphenyl) 5-bromo-2-ethoxybenzoate is CCOc1ccc(Br)cc1C(=O)Oc1ccc(Br)cc1C=O.
What is the InChIKey of (4-bromo-2-formylphenyl) 5-bromo-2-ethoxybenzoate?
The InChIKey is BJELKDVAQHWVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Br2O4/c1-2-21-15-6-4-12(18)8-13(15)16(20)22-14-5-3-11(17)7-10(14)9-19/h3-9H,2H2,1H3.
What are the key properties of (4-bromo-2-formylphenyl) 5-bromo-2-ethoxybenzoate?
(4-bromo-2-formylphenyl) 5-bromo-2-ethoxybenzoate has a molecular weight of 428.08 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-formylphenyl) 5-bromo-2-ethoxybenzoate is sourced from PubChem (CID 23012866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).