1-O-ethyl 2-O-(2-methylpropyl) 4-bromo-5-methylbenzene-1,2-dicarboxylate

C15H19BrO4 — CID 69118928

IUPAC1-O-ethyl 2-O-(2-methylpropyl) 4-bromo-5-methylbenzene-1,2-dicarboxylate
SMILESCCOC(=O)c1cc(C)c(Br)cc1C(=O)OCC(C)C
InChIInChI=1S/C15H19BrO4/c1-5-19-14(17)11-6-10(4)13(16)7-12(11)15(18)20-8-9(2)3/h6-7,9H,5,8H2,1-4H3
InChIKeyDKRGKLQMKINCCJ-UHFFFAOYSA-N
MW343.22 g/mol
LogP3.75
Rot. Bonds5

About 1-O-ethyl 2-O-(2-methylpropyl) 4-bromo-5-methylbenzene-1,2-dicarboxylate

1-O-ethyl 2-O-(2-methylpropyl) 4-bromo-5-methylbenzene-1,2-dicarboxylate (PubChem CID 69118928) has the molecular formula C15H19BrO4 and a molecular weight of 343.22 g/mol. Its IUPAC name is 1-O-ethyl 2-O-(2-methylpropyl) 4-bromo-5-methylbenzene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-ethyl 2-O-(2-methylpropyl) 4-bromo-5-methylbenzene-1,2-dicarboxylate
PubChem CID69118928
Molecular FormulaC15H19BrO4
Molecular Weight343.22 g/mol
Exact Mass342.05
IUPAC Name1-O-ethyl 2-O-(2-methylpropyl) 4-bromo-5-methylbenzene-1,2-dicarboxylate
SMILESCCOC(=O)c1cc(C)c(Br)cc1C(=O)OCC(C)C
InChIInChI=1S/C15H19BrO4/c1-5-19-14(17)11-6-10(4)13(16)7-12(11)15(18)20-8-9(2)3/h6-7,9H,5,8H2,1-4H3
InChIKeyDKRGKLQMKINCCJ-UHFFFAOYSA-N
XLogP3.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

bis(2-methylpropyl) 4,5-dibromobenzene-1,2-dicarboxylate
CID 23502142
2-O-ethyl 1-O-(2-methylpropyl) 4-chloro-5-methylbenzene-1,2-dicarboxylate
CID 23502163
bis(2-methylpropyl) 4-bromo-5-ethylbenzene-1,2-dicarboxylate
CID 23502290
ethyl 4-bromo-2-formyl-5-methylbenzoate
CID 171010216
2-methylpropyl 2-bromo-3-methylbenzoate
CID 171989965
2-O-tert-butyl 1-O-ethyl 4,5-dibromobenzene-1,2-dicarboxylate
CID 23502195
ethyl 2,5-dibromo-4-propanoylbenzoate
CID 142541176
ethyl 2,3,5-tribromobenzoate
CID 112694304
ethyl 5-bromo-2,4-difluorobenzoate
CID 79018456
ethyl 2,5-dibromo-4-fluorobenzoate
CID 79016537
ethyl 2-(2,5-dibromo-4-methylphenyl)-2-oxoacetate
CID 81473961
diethyl 3,5-dibromobenzene-1,2-dicarboxylate
CID 139811983

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 2-O-(2-methylpropyl) 4-bromo-5-methylbenzene-1,2-dicarboxylate?
The IUPAC name of 1-O-ethyl 2-O-(2-methylpropyl) 4-bromo-5-methylbenzene-1,2-dicarboxylate (CID 69118928) is 1-O-ethyl 2-O-(2-methylpropyl) 4-bromo-5-methylbenzene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-ethyl 2-O-(2-methylpropyl) 4-bromo-5-methylbenzene-1,2-dicarboxylate?
The canonical SMILES for 1-O-ethyl 2-O-(2-methylpropyl) 4-bromo-5-methylbenzene-1,2-dicarboxylate is CCOC(=O)c1cc(C)c(Br)cc1C(=O)OCC(C)C.
What is the InChIKey of 1-O-ethyl 2-O-(2-methylpropyl) 4-bromo-5-methylbenzene-1,2-dicarboxylate?
The InChIKey is DKRGKLQMKINCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrO4/c1-5-19-14(17)11-6-10(4)13(16)7-12(11)15(18)20-8-9(2)3/h6-7,9H,5,8H2,1-4H3.
What are the key properties of 1-O-ethyl 2-O-(2-methylpropyl) 4-bromo-5-methylbenzene-1,2-dicarboxylate?
1-O-ethyl 2-O-(2-methylpropyl) 4-bromo-5-methylbenzene-1,2-dicarboxylate has a molecular weight of 343.22 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 2-O-(2-methylpropyl) 4-bromo-5-methylbenzene-1,2-dicarboxylate is sourced from PubChem (CID 69118928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).