2-O-benzyl 1-O-ethyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate

C17H12Br4O4 — CID 142686765

IUPAC2-O-benzyl 1-O-ethyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate
SMILESCCOC(=O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)OCc1ccccc1
InChIInChI=1S/C17H12Br4O4/c1-2-24-16(22)10-11(13(19)15(21)14(20)12(10)18)17(23)25-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChIKeyFYMBMHOZGKWKQQ-UHFFFAOYSA-N
MW599.90 g/mol
LogP6.27
Rot. Bonds5

About 2-O-benzyl 1-O-ethyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate

2-O-benzyl 1-O-ethyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate (PubChem CID 142686765) has the molecular formula C17H12Br4O4 and a molecular weight of 599.90 g/mol. Its IUPAC name is 2-O-benzyl 1-O-ethyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 1-O-ethyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate
PubChem CID142686765
Molecular FormulaC17H12Br4O4
Molecular Weight599.90 g/mol
Exact Mass595.75
IUPAC Name2-O-benzyl 1-O-ethyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate
SMILESCCOC(=O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)OCc1ccccc1
InChIInChI=1S/C17H12Br4O4/c1-2-24-16(22)10-11(13(19)15(21)14(20)12(10)18)17(23)25-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChIKeyFYMBMHOZGKWKQQ-UHFFFAOYSA-N
XLogP6.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.90
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-O-benzyl 1-O-butyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate
CID 142686763
1-O-benzyl 2-O-propan-2-yl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate
CID 142686766
benzyl 4-bromo-2,3,5,6-tetrafluorobenzoate
CID 172646645
benzyl 2-(2-ethoxycarbonylphenyl)-6-methylbenzoate
CID 170993079
ethyl 3-acetyl-2-bromo-6-phenylmethoxybenzoate
CID 91863483
3-ethoxycarbonyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrole-2-carboxylate
CID 25181284
3-O-benzyl 4-O-ethyl 6-(4-bromophenyl)-2-methylpyridine-3,4-dicarboxylate
CID 102497556
3-bromo-4-ethoxycarbonyl-6-oxo-5-phenylmethoxy-1H-pyridine-2-carboxylic acid
CID 69001184
ethyl 2-methyl-6-phenylmethoxybenzoate
CID 67461909
(3S,4S)-3-ethoxycarbonyl-4-phenylmethoxycarbonylhexanedioic acid
CID 130401923
2-O-benzyl 4-O-ethyl 5-(2-ethylbutanoylamino)-3-methylthiophene-2,4-dicarboxylate
CID 28693754
benzyl 4-bromobenzoate
CID 603177

Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 1-O-ethyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate?
The IUPAC name of 2-O-benzyl 1-O-ethyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate (CID 142686765) is 2-O-benzyl 1-O-ethyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 1-O-ethyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-benzyl 1-O-ethyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate is CCOC(=O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)OCc1ccccc1.
What is the InChIKey of 2-O-benzyl 1-O-ethyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate?
The InChIKey is FYMBMHOZGKWKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Br4O4/c1-2-24-16(22)10-11(13(19)15(21)14(20)12(10)18)17(23)25-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3.
What are the key properties of 2-O-benzyl 1-O-ethyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate?
2-O-benzyl 1-O-ethyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate has a molecular weight of 599.90 g/mol, XLogP of 6.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 1-O-ethyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate is sourced from PubChem (CID 142686765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).