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

C19H16Br4O4 — CID 142686763

IUPAC2-O-benzyl 1-O-butyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate
SMILESCCCCOC(=O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)OCc1ccccc1
InChIInChI=1S/C19H16Br4O4/c1-2-3-9-26-18(24)12-13(15(21)17(23)16(22)14(12)20)19(25)27-10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3
InChIKeySQDQVSUQVONTIY-UHFFFAOYSA-N
MW627.95 g/mol
LogP7.05
Rot. Bonds7

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

2-O-benzyl 1-O-butyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate (PubChem CID 142686763) has the molecular formula C19H16Br4O4 and a molecular weight of 627.95 g/mol. Its IUPAC name is 2-O-benzyl 1-O-butyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 1-O-butyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate
PubChem CID142686763
Molecular FormulaC19H16Br4O4
Molecular Weight627.95 g/mol
Exact Mass623.78
IUPAC Name2-O-benzyl 1-O-butyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate
SMILESCCCCOC(=O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)OCc1ccccc1
InChIInChI=1S/C19H16Br4O4/c1-2-3-9-26-18(24)12-13(15(21)17(23)16(22)14(12)20)19(25)27-10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3
InChIKeySQDQVSUQVONTIY-UHFFFAOYSA-N
XLogP7.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.95
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-ethyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate
CID 142686765
2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate;dipropyl benzene-1,2-dicarboxylate
CID 158248941
1-O-benzyl 2-O-propan-2-yl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate
CID 142686766
diheptadecyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate
CID 101318094
2-O-benzyl 1-O-butyl 3,4,5,6-tetradeuterio(1,2,3,4,5,6-13C6)cyclohexa-2,4,6-triene-1,2-dicarboxylate
CID 169434204
benzyl acetate;butyl acetate
CID 158391193
benzyl propanoate;butyl propanoate
CID 19966788
benzene-1,3-dicarboxylic acid;4-O-benzyl 1-O-butyl benzene-1,4-dicarboxylate
CID 160503176
2-O-[(3-bromophenyl)methyl] 1-O-butyl benzene-1,2-dicarboxylate
CID 91720489
4-O-benzyl 1-O,2-O-dibutyl benzene-1,2,4-tricarboxylate
CID 69232058
4-O-[(4-bromophenyl)methyl] 1-O-butyl benzene-1,4-dicarboxylate
CID 91733678
2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate;bis(8-methylnonyl) benzene-1,2-dicarboxylate
CID 90184870

Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 1-O-butyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate?
The IUPAC name of 2-O-benzyl 1-O-butyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate (CID 142686763) is 2-O-benzyl 1-O-butyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 1-O-butyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-benzyl 1-O-butyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate is CCCCOC(=O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)OCc1ccccc1.
What is the InChIKey of 2-O-benzyl 1-O-butyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate?
The InChIKey is SQDQVSUQVONTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Br4O4/c1-2-3-9-26-18(24)12-13(15(21)17(23)16(22)14(12)20)19(25)27-10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3.
What are the key properties of 2-O-benzyl 1-O-butyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate?
2-O-benzyl 1-O-butyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate has a molecular weight of 627.95 g/mol, XLogP of 7.05, 7 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-butyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate is sourced from PubChem (CID 142686763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).