diethyl 4-bromo-6-(4-ethoxycarbonylphenyl)benzene-1,3-dicarboxylate

C21H21BrO6 — CID 138975655

IUPACdiethyl 4-bromo-6-(4-ethoxycarbonylphenyl)benzene-1,3-dicarboxylate
SMILESCCOC(=O)c1ccc(-c2cc(Br)c(C(=O)OCC)cc2C(=O)OCC)cc1
InChIInChI=1S/C21H21BrO6/c1-4-26-19(23)14-9-7-13(8-10-14)15-12-18(22)17(21(25)28-6-3)11-16(15)20(24)27-5-2/h7-12H,4-6H2,1-3H3
InChIKeyAOOCKCNRBCBULL-UHFFFAOYSA-N
MW449.30 g/mol
LogP4.65
Rot. Bonds7

About diethyl 4-bromo-6-(4-ethoxycarbonylphenyl)benzene-1,3-dicarboxylate

diethyl 4-bromo-6-(4-ethoxycarbonylphenyl)benzene-1,3-dicarboxylate (PubChem CID 138975655) has the molecular formula C21H21BrO6 and a molecular weight of 449.30 g/mol. Its IUPAC name is diethyl 4-bromo-6-(4-ethoxycarbonylphenyl)benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-bromo-6-(4-ethoxycarbonylphenyl)benzene-1,3-dicarboxylate
PubChem CID138975655
Molecular FormulaC21H21BrO6
Molecular Weight449.30 g/mol
Exact Mass448.05
IUPAC Namediethyl 4-bromo-6-(4-ethoxycarbonylphenyl)benzene-1,3-dicarboxylate
SMILESCCOC(=O)c1ccc(-c2cc(Br)c(C(=O)OCC)cc2C(=O)OCC)cc1
InChIInChI=1S/C21H21BrO6/c1-4-26-19(23)14-9-7-13(8-10-14)15-12-18(22)17(21(25)28-6-3)11-16(15)20(24)27-5-2/h7-12H,4-6H2,1-3H3
InChIKeyAOOCKCNRBCBULL-UHFFFAOYSA-N
XLogP4.65
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.30
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

1H,3H-Naphtho(1,8-cd)pyran-1,3-dione, 6-bromo-
CID 66493
Methyl 3-bromonaphthalene-1-carboxylate
CID 11311609
2-Bromo-6-methoxycarbonylnaphthalene
CID 854134
12-Bromo-3-oxatricyclo[7.3.1.0,5,13]trideca-1(13),5,7,9,11-pentaene-2,4-dione
CID 3663371
Methyl 2-[4-(4-bromophenyl)phenyl]benzoate
CID 10570967
dimethyl (1S,4aS,10aR)-7-bromo-1,4a-dimethyl-2,3,4,10a-tetrahydrophenanthrene-1,6-dicarboxylate
CID 44362212
methyl 3-[(E)-3-[3-bromo-4-(hydroxymethyl)phenyl]-3-oxoprop-1-enyl]benzoate
CID 155536045
2,6-Dibromonaphthalene-1,4,5,8-tetracarboxylic Dianhydride
CID 11974609
Methyl 2-bromo-3,4-dimethylbenzoate
CID 20164708
[1,1'-Biphenyl]-4-carboxylicacid, 4'-bromo-, methyl ester
CID 737627
Ethyl 4'-bromo[1,1'-biphenyl]-3-carboxylate
CID 102286933
2-[3-(Trifluoromethyl)phenyl]-4-bromobenzoic acid ethyl ester
CID 102026380

Frequently Asked Questions

What is the IUPAC name of diethyl 4-bromo-6-(4-ethoxycarbonylphenyl)benzene-1,3-dicarboxylate?
The IUPAC name of diethyl 4-bromo-6-(4-ethoxycarbonylphenyl)benzene-1,3-dicarboxylate (CID 138975655) is diethyl 4-bromo-6-(4-ethoxycarbonylphenyl)benzene-1,3-dicarboxylate.
What is the SMILES notation for diethyl 4-bromo-6-(4-ethoxycarbonylphenyl)benzene-1,3-dicarboxylate?
The canonical SMILES for diethyl 4-bromo-6-(4-ethoxycarbonylphenyl)benzene-1,3-dicarboxylate is CCOC(=O)c1ccc(-c2cc(Br)c(C(=O)OCC)cc2C(=O)OCC)cc1.
What is the InChIKey of diethyl 4-bromo-6-(4-ethoxycarbonylphenyl)benzene-1,3-dicarboxylate?
The InChIKey is AOOCKCNRBCBULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrO6/c1-4-26-19(23)14-9-7-13(8-10-14)15-12-18(22)17(21(25)28-6-3)11-16(15)20(24)27-5-2/h7-12H,4-6H2,1-3H3.
What are the key properties of diethyl 4-bromo-6-(4-ethoxycarbonylphenyl)benzene-1,3-dicarboxylate?
diethyl 4-bromo-6-(4-ethoxycarbonylphenyl)benzene-1,3-dicarboxylate has a molecular weight of 449.30 g/mol, XLogP of 4.65, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-bromo-6-(4-ethoxycarbonylphenyl)benzene-1,3-dicarboxylate is sourced from PubChem (CID 138975655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).