2-O-(4-bromophenyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate

C18H17BrO4 — CID 6423523

IUPAC2-O-(4-bromophenyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate
SMILESCC(C)COC(=O)c1ccccc1C(=O)Oc1ccc(Br)cc1
InChIInChI=1S/C18H17BrO4/c1-12(2)11-22-17(20)15-5-3-4-6-16(15)18(21)23-14-9-7-13(19)8-10-14/h3-10,12H,11H2,1-2H3
InChIKeyLJIJTXLYCAWGLE-UHFFFAOYSA-N
MW377.23 g/mol
LogP4.48
Rot. Bonds5

About 2-O-(4-bromophenyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate

2-O-(4-bromophenyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate (PubChem CID 6423523) has the molecular formula C18H17BrO4 and a molecular weight of 377.23 g/mol. Its IUPAC name is 2-O-(4-bromophenyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-(4-bromophenyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate
PubChem CID6423523
Molecular FormulaC18H17BrO4
Molecular Weight377.23 g/mol
Exact Mass376.03
IUPAC Name2-O-(4-bromophenyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate
SMILESCC(C)COC(=O)c1ccccc1C(=O)Oc1ccc(Br)cc1
InChIInChI=1S/C18H17BrO4/c1-12(2)11-22-17(20)15-5-3-4-6-16(15)18(21)23-14-9-7-13(19)8-10-14/h3-10,12H,11H2,1-2H3
InChIKeyLJIJTXLYCAWGLE-UHFFFAOYSA-N
XLogP4.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.23
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-O-(3,5-dimethylphenyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate
CID 6423485
2-O-(3-fluorophenyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate
CID 91719768
2-methylpropyl 2-amino-4-bromobenzoate
CID 61277458
1-O-(4-bromophenyl) 2-O-(3,5-dimethylphenyl) benzene-1,2-dicarboxylate
CID 6425855
2-O-(2-chloropropyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate
CID 91720151
2-methylpropyl 2-(2-methylpropanoyl)benzoate
CID 142743653
2-methylpropyl 2-[2-(4-bromophenoxy)-2-oxoethoxy]acetate
CID 91726186
2-methylpropyl 2-bromo-3-methylbenzoate
CID 171989965
10-O-(4-bromophenyl) 1-O-(2-methylpropyl) decanedioate
CID 91729127
diphenyl benzene-1,2-dicarboxylate;trihydroxy(methyl)phosphanium
CID 158752634
2-methylpropyl 2-benzoylbenzoate
CID 142743650
[4-(2-methylpropoxycarbonyl)phenyl] 5-bromofuran-2-carboxylate
CID 17149583

Frequently Asked Questions

What is the IUPAC name of 2-O-(4-bromophenyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate?
The IUPAC name of 2-O-(4-bromophenyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate (CID 6423523) is 2-O-(4-bromophenyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-(4-bromophenyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-(4-bromophenyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate is CC(C)COC(=O)c1ccccc1C(=O)Oc1ccc(Br)cc1.
What is the InChIKey of 2-O-(4-bromophenyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate?
The InChIKey is LJIJTXLYCAWGLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrO4/c1-12(2)11-22-17(20)15-5-3-4-6-16(15)18(21)23-14-9-7-13(19)8-10-14/h3-10,12H,11H2,1-2H3.
What are the key properties of 2-O-(4-bromophenyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate?
2-O-(4-bromophenyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate has a molecular weight of 377.23 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(4-bromophenyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate is sourced from PubChem (CID 6423523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).