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

C18H14Br4O4 — CID 142686766

IUPAC1-O-benzyl 2-O-propan-2-yl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate
SMILESCC(C)OC(=O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)OCc1ccccc1
InChIInChI=1S/C18H14Br4O4/c1-9(2)26-18(24)12-11(13(19)15(21)16(22)14(12)20)17(23)25-8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
InChIKeyIUWIANCAFCKRJO-UHFFFAOYSA-N
MW613.92 g/mol
LogP6.66
Rot. Bonds5

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

1-O-benzyl 2-O-propan-2-yl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate (PubChem CID 142686766) has the molecular formula C18H14Br4O4 and a molecular weight of 613.92 g/mol. Its IUPAC name is 1-O-benzyl 2-O-propan-2-yl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-propan-2-yl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate
PubChem CID142686766
Molecular FormulaC18H14Br4O4
Molecular Weight613.92 g/mol
Exact Mass609.76
IUPAC Name1-O-benzyl 2-O-propan-2-yl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate
SMILESCC(C)OC(=O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)OCc1ccccc1
InChIInChI=1S/C18H14Br4O4/c1-9(2)26-18(24)12-11(13(19)15(21)16(22)14(12)20)17(23)25-8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
InChIKeyIUWIANCAFCKRJO-UHFFFAOYSA-N
XLogP6.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.92
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate
CID 142686763
benzyl 4-bromo-2,3,5,6-tetrafluorobenzoate
CID 172646645
propan-2-yl 4-[(4-bromobenzoyl)oxymethyl]benzoate
CID 1305384
benzyl 1-propan-2-yloxyethyl carbonate
CID 118149586
benzyl 2-hydroxy-6-sulfanylbenzoate
CID 57290903
benzyl 4-propan-2-yloxybenzoate
CID 70079883
bis(4-methylpentan-2-yl) benzene-1,2-dicarboxylate;dibenzyl benzene-1,2-dicarboxylate
CID 175392349
benzyl (2S)-2-aminopropanoate
CID 726858
propan-2-yl 6-bromo-2-methyl-5-(2-oxo-2-phenylmethoxyethoxy)-1-benzofuran-3-carboxylate
CID 979519
benzyl 4-bromobenzoate
CID 603177
benzyl benzoate
CID 2345

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-propan-2-yl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-propan-2-yl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate (CID 142686766) is 1-O-benzyl 2-O-propan-2-yl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-propan-2-yl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-propan-2-yl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate is CC(C)OC(=O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 2-O-propan-2-yl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate?
The InChIKey is IUWIANCAFCKRJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Br4O4/c1-9(2)26-18(24)12-11(13(19)15(21)16(22)14(12)20)17(23)25-8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3.
What are the key properties of 1-O-benzyl 2-O-propan-2-yl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate?
1-O-benzyl 2-O-propan-2-yl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate has a molecular weight of 613.92 g/mol, XLogP of 6.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-propan-2-yl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate is sourced from PubChem (CID 142686766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).