bis(2-methylpropyl) 4-bromo-5-ethylbenzene-1,2-dicarboxylate

C18H25BrO4 — CID 23502290

IUPACbis(2-methylpropyl) 4-bromo-5-ethylbenzene-1,2-dicarboxylate
SMILESCCc1cc(C(=O)OCC(C)C)c(C(=O)OCC(C)C)cc1Br
InChIInChI=1S/C18H25BrO4/c1-6-13-7-14(17(20)22-9-11(2)3)15(8-16(13)19)18(21)23-10-12(4)5/h7-8,11-12H,6,9-10H2,1-5H3
InChIKeyXVESOMSKMLFWMH-UHFFFAOYSA-N
MW385.30 g/mol
LogP4.64
Rot. Bonds7

About bis(2-methylpropyl) 4-bromo-5-ethylbenzene-1,2-dicarboxylate

bis(2-methylpropyl) 4-bromo-5-ethylbenzene-1,2-dicarboxylate (PubChem CID 23502290) has the molecular formula C18H25BrO4 and a molecular weight of 385.30 g/mol. Its IUPAC name is bis(2-methylpropyl) 4-bromo-5-ethylbenzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis(2-methylpropyl) 4-bromo-5-ethylbenzene-1,2-dicarboxylate
PubChem CID23502290
Molecular FormulaC18H25BrO4
Molecular Weight385.30 g/mol
Exact Mass384.09
IUPAC Namebis(2-methylpropyl) 4-bromo-5-ethylbenzene-1,2-dicarboxylate
SMILESCCc1cc(C(=O)OCC(C)C)c(C(=O)OCC(C)C)cc1Br
InChIInChI=1S/C18H25BrO4/c1-6-13-7-14(17(20)22-9-11(2)3)15(8-16(13)19)18(21)23-10-12(4)5/h7-8,11-12H,6,9-10H2,1-5H3
InChIKeyXVESOMSKMLFWMH-UHFFFAOYSA-N
XLogP4.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.30
LogP ≤ 54.64
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
1-O-ethyl 2-O-(2-methylpropyl) 4-bromo-5-methylbenzene-1,2-dicarboxylate
CID 69118928
4-bromo-5-ethylphthalic acid
CID 91027917
5-bromo-4-ethyl-2-(6-methylheptan-3-yloxycarbonyl)benzoic acid
CID 139911687
2-methylpropyl 2-amino-4-bromobenzoate
CID 61277458
2-O-ethyl 1-O-(2-methylpropyl) 4-chloro-5-methylbenzene-1,2-dicarboxylate
CID 23502163
1-(5-bromo-4-ethyl-2-hydroxyphenyl)-2-methylpropan-1-one
CID 83903585
2-methylpropyl 2-(2-methylpropanoyl)benzoate
CID 142743653
bis(2-methylpropyl) 4-butylbenzene-1,2-dicarboxylate
CID 23502202
2-methylpropyl 2-amino-4-bromo-3-fluorobenzoate
CID 175637728
2-methylpropyl 2-bromo-3-methylbenzoate
CID 171989965
2-methylpropyl 2-amino-5-[[4-amino-3-(2-methylpropoxycarbonyl)phenyl]methyl]benzoate
CID 101384332

Frequently Asked Questions

What is the IUPAC name of bis(2-methylpropyl) 4-bromo-5-ethylbenzene-1,2-dicarboxylate?
The IUPAC name of bis(2-methylpropyl) 4-bromo-5-ethylbenzene-1,2-dicarboxylate (CID 23502290) is bis(2-methylpropyl) 4-bromo-5-ethylbenzene-1,2-dicarboxylate.
What is the SMILES notation for bis(2-methylpropyl) 4-bromo-5-ethylbenzene-1,2-dicarboxylate?
The canonical SMILES for bis(2-methylpropyl) 4-bromo-5-ethylbenzene-1,2-dicarboxylate is CCc1cc(C(=O)OCC(C)C)c(C(=O)OCC(C)C)cc1Br.
What is the InChIKey of bis(2-methylpropyl) 4-bromo-5-ethylbenzene-1,2-dicarboxylate?
The InChIKey is XVESOMSKMLFWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrO4/c1-6-13-7-14(17(20)22-9-11(2)3)15(8-16(13)19)18(21)23-10-12(4)5/h7-8,11-12H,6,9-10H2,1-5H3.
What are the key properties of bis(2-methylpropyl) 4-bromo-5-ethylbenzene-1,2-dicarboxylate?
bis(2-methylpropyl) 4-bromo-5-ethylbenzene-1,2-dicarboxylate has a molecular weight of 385.30 g/mol, XLogP of 4.64, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropyl) 4-bromo-5-ethylbenzene-1,2-dicarboxylate is sourced from PubChem (CID 23502290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).