bis(2-butoxyethyl) 4-bromobenzene-1,3-dicarboxylate

C20H29BrO6 — CID 118856982

IUPACbis(2-butoxyethyl) 4-bromobenzene-1,3-dicarboxylate
SMILESCCCCOCCOC(=O)c1ccc(Br)c(C(=O)OCCOCCCC)c1
InChIInChI=1S/C20H29BrO6/c1-3-5-9-24-11-13-26-19(22)16-7-8-18(21)17(15-16)20(23)27-14-12-25-10-6-4-2/h7-8,15H,3-6,9-14H2,1-2H3
InChIKeyDLSXMBKEEXTQCL-UHFFFAOYSA-N
MW445.35 g/mol
LogP4.40
Rot. Bonds14

About bis(2-butoxyethyl) 4-bromobenzene-1,3-dicarboxylate

bis(2-butoxyethyl) 4-bromobenzene-1,3-dicarboxylate (PubChem CID 118856982) has the molecular formula C20H29BrO6 and a molecular weight of 445.35 g/mol. Its IUPAC name is bis(2-butoxyethyl) 4-bromobenzene-1,3-dicarboxylate.

Molecular Properties

Compound Namebis(2-butoxyethyl) 4-bromobenzene-1,3-dicarboxylate
PubChem CID118856982
Molecular FormulaC20H29BrO6
Molecular Weight445.35 g/mol
Exact Mass444.11
IUPAC Namebis(2-butoxyethyl) 4-bromobenzene-1,3-dicarboxylate
SMILESCCCCOCCOC(=O)c1ccc(Br)c(C(=O)OCCOCCCC)c1
InChIInChI=1S/C20H29BrO6/c1-3-5-9-24-11-13-26-19(22)16-7-8-18(21)17(15-16)20(23)27-14-12-25-10-6-4-2/h7-8,15H,3-6,9-14H2,1-2H3
InChIKeyDLSXMBKEEXTQCL-UHFFFAOYSA-N
XLogP4.40
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.35
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-butoxyethyl 4-amino-3-methylbenzoate
CID 61301692
2-propoxyethyl 5-amino-2-bromobenzoate
CID 63686907
4-O-(2-butoxyethyl) 1-O-(2-hydroxyethyl) benzene-1,4-dicarboxylate
CID 175437580
butyl 2-bromo-5-fluorobenzoate
CID 112724264
2-butoxyethyl 3-amino-4-fluorobenzoate
CID 61304263
2-butoxyethyl 6-bromopyridine-3-carboxylate
CID 66462585
2-(2-pentoxyethoxycarbonyl)terephthalic acid
CID 68842974
3-(2-butoxyethoxycarbonyl)benzoic acid
CID 54097430
2-butoxyethyl 4-amino-3-methoxybenzoate
CID 104783923
hexyl 4-bromo-3-sulfamoylbenzoate
CID 60769028
2-O-butyl 1-O,4-O-dihexyl benzene-1,2,4-tricarboxylate
CID 175702840
butyl 2-bromo-5-sulfamoylbenzoate
CID 60730717

Frequently Asked Questions

What is the IUPAC name of bis(2-butoxyethyl) 4-bromobenzene-1,3-dicarboxylate?
The IUPAC name of bis(2-butoxyethyl) 4-bromobenzene-1,3-dicarboxylate (CID 118856982) is bis(2-butoxyethyl) 4-bromobenzene-1,3-dicarboxylate.
What is the SMILES notation for bis(2-butoxyethyl) 4-bromobenzene-1,3-dicarboxylate?
The canonical SMILES for bis(2-butoxyethyl) 4-bromobenzene-1,3-dicarboxylate is CCCCOCCOC(=O)c1ccc(Br)c(C(=O)OCCOCCCC)c1.
What is the InChIKey of bis(2-butoxyethyl) 4-bromobenzene-1,3-dicarboxylate?
The InChIKey is DLSXMBKEEXTQCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29BrO6/c1-3-5-9-24-11-13-26-19(22)16-7-8-18(21)17(15-16)20(23)27-14-12-25-10-6-4-2/h7-8,15H,3-6,9-14H2,1-2H3.
What are the key properties of bis(2-butoxyethyl) 4-bromobenzene-1,3-dicarboxylate?
bis(2-butoxyethyl) 4-bromobenzene-1,3-dicarboxylate has a molecular weight of 445.35 g/mol, XLogP of 4.40, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-butoxyethyl) 4-bromobenzene-1,3-dicarboxylate is sourced from PubChem (CID 118856982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).