1-O-butyl 2-O-ethyl 4-bromo-5-chlorobenzene-1,2-dicarboxylate

C14H16BrClO4 — CID 23502365

IUPAC1-O-butyl 2-O-ethyl 4-bromo-5-chlorobenzene-1,2-dicarboxylate
SMILESCCCCOC(=O)c1cc(Cl)c(Br)cc1C(=O)OCC
InChIInChI=1S/C14H16BrClO4/c1-3-5-6-20-14(18)10-8-12(16)11(15)7-9(10)13(17)19-4-2/h7-8H,3-6H2,1-2H3
InChIKeyVSPBGLPIYIUMDU-UHFFFAOYSA-N
MW363.64 g/mol
LogP4.24
Rot. Bonds6

About 1-O-butyl 2-O-ethyl 4-bromo-5-chlorobenzene-1,2-dicarboxylate

1-O-butyl 2-O-ethyl 4-bromo-5-chlorobenzene-1,2-dicarboxylate (PubChem CID 23502365) has the molecular formula C14H16BrClO4 and a molecular weight of 363.64 g/mol. Its IUPAC name is 1-O-butyl 2-O-ethyl 4-bromo-5-chlorobenzene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-butyl 2-O-ethyl 4-bromo-5-chlorobenzene-1,2-dicarboxylate
PubChem CID23502365
Molecular FormulaC14H16BrClO4
Molecular Weight363.64 g/mol
Exact Mass361.99
IUPAC Name1-O-butyl 2-O-ethyl 4-bromo-5-chlorobenzene-1,2-dicarboxylate
SMILESCCCCOC(=O)c1cc(Cl)c(Br)cc1C(=O)OCC
InChIInChI=1S/C14H16BrClO4/c1-3-5-6-20-14(18)10-8-12(16)11(15)7-9(10)13(17)19-4-2/h7-8H,3-6H2,1-2H3
InChIKeyVSPBGLPIYIUMDU-UHFFFAOYSA-N
XLogP4.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.64
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-bromo-4-chloro-2-hydroxybenzoate
CID 19701624
4,5-dibromophthalic acid;dibutyl 4,5-dibromobenzene-1,2-dicarboxylate
CID 158829368
bis(6-methylheptyl) 4-bromo-5-chlorobenzene-1,2-dicarboxylate
CID 23502222
diethyl 4,5-dichlorobenzene-1,2-dicarboxylate
CID 10517655
2-O-butyl 1-O-ethyl 4-ethyl-5-methylbenzene-1,2-dicarboxylate
CID 23502143
ethyl 4-amino-5-bromo-2-chlorobenzoate
CID 171016700
diethyl 2,5-dibutoxybenzene-1,4-dicarboxylate
CID 639937
dodecyl 2,3,4,5-tetrabromobenzoate
CID 54337990
butyl 4-bromo-2,5-difluorobenzoate
CID 122492593
dibutyl 2,5-dihydroxybenzene-1,4-dicarboxylate
CID 11109672
butyl 2-bromo-5-fluorobenzoate
CID 112724264
1-O-ethyl 2-O-hexyl 4-aminobenzene-1,2-dicarboxylate
CID 70177918

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 2-O-ethyl 4-bromo-5-chlorobenzene-1,2-dicarboxylate?
The IUPAC name of 1-O-butyl 2-O-ethyl 4-bromo-5-chlorobenzene-1,2-dicarboxylate (CID 23502365) is 1-O-butyl 2-O-ethyl 4-bromo-5-chlorobenzene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-butyl 2-O-ethyl 4-bromo-5-chlorobenzene-1,2-dicarboxylate?
The canonical SMILES for 1-O-butyl 2-O-ethyl 4-bromo-5-chlorobenzene-1,2-dicarboxylate is CCCCOC(=O)c1cc(Cl)c(Br)cc1C(=O)OCC.
What is the InChIKey of 1-O-butyl 2-O-ethyl 4-bromo-5-chlorobenzene-1,2-dicarboxylate?
The InChIKey is VSPBGLPIYIUMDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrClO4/c1-3-5-6-20-14(18)10-8-12(16)11(15)7-9(10)13(17)19-4-2/h7-8H,3-6H2,1-2H3.
What are the key properties of 1-O-butyl 2-O-ethyl 4-bromo-5-chlorobenzene-1,2-dicarboxylate?
1-O-butyl 2-O-ethyl 4-bromo-5-chlorobenzene-1,2-dicarboxylate has a molecular weight of 363.64 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 2-O-ethyl 4-bromo-5-chlorobenzene-1,2-dicarboxylate is sourced from PubChem (CID 23502365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).