2-O-[(3-bromophenyl)methyl] 1-O-butyl benzene-1,2-dicarboxylate

C19H19BrO4 — CID 91720489

IUPAC2-O-[(3-bromophenyl)methyl] 1-O-butyl benzene-1,2-dicarboxylate
SMILESCCCCOC(=O)c1ccccc1C(=O)OCc1cccc(Br)c1
InChIInChI=1S/C19H19BrO4/c1-2-3-11-23-18(21)16-9-4-5-10-17(16)19(22)24-13-14-7-6-8-15(20)12-14/h4-10,12H,2-3,11,13H2,1H3
InChIKeyQSZUZHKKBZLCEH-UHFFFAOYSA-N
MW391.26 g/mol
LogP4.76
Rot. Bonds7

About 2-O-[(3-bromophenyl)methyl] 1-O-butyl benzene-1,2-dicarboxylate

2-O-[(3-bromophenyl)methyl] 1-O-butyl benzene-1,2-dicarboxylate (PubChem CID 91720489) has the molecular formula C19H19BrO4 and a molecular weight of 391.26 g/mol. Its IUPAC name is 2-O-[(3-bromophenyl)methyl] 1-O-butyl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-[(3-bromophenyl)methyl] 1-O-butyl benzene-1,2-dicarboxylate
PubChem CID91720489
Molecular FormulaC19H19BrO4
Molecular Weight391.26 g/mol
Exact Mass390.05
IUPAC Name2-O-[(3-bromophenyl)methyl] 1-O-butyl benzene-1,2-dicarboxylate
SMILESCCCCOC(=O)c1ccccc1C(=O)OCc1cccc(Br)c1
InChIInChI=1S/C19H19BrO4/c1-2-3-11-23-18(21)16-9-4-5-10-17(16)19(22)24-13-14-7-6-8-15(20)12-14/h4-10,12H,2-3,11,13H2,1H3
InChIKeyQSZUZHKKBZLCEH-UHFFFAOYSA-N
XLogP4.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.26
LogP ≤ 54.76
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

2-O-[2-(3-bromophenyl)ethyl] 1-O-tridecyl benzene-1,2-dicarboxylate
CID 91727873
2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate;dipropyl benzene-1,2-dicarboxylate
CID 158248941
dibutyl benzene-1,2-dicarboxylate
CID 69108201
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
sodium;dibutyl benzene-1,2-dicarboxylate;hydride
CID 174330340
4-O-benzyl 1-O,2-O-dibutyl benzene-1,2,4-tricarboxylate
CID 69232058
5-O-[(3-bromophenyl)methyl] 1-O-pentyl pentanedioate
CID 91708476
2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate;bis(8-methylnonyl) benzene-1,2-dicarboxylate
CID 90184870
2-O-[(3,4-difluorophenyl)methyl] 1-O-tetradecyl benzene-1,2-dicarboxylate
CID 91720074
2-O-[(5-bromo-2-methoxyphenyl)methyl] 1-O-heptyl benzene-1,2-dicarboxylate
CID 91720806
(3-bromophenyl)methyl 2-amino-3,5-dibromobenzoate
CID 82823318
2-O-benzyl 1-O-butyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate
CID 142686763

Frequently Asked Questions

What is the IUPAC name of 2-O-[(3-bromophenyl)methyl] 1-O-butyl benzene-1,2-dicarboxylate?
The IUPAC name of 2-O-[(3-bromophenyl)methyl] 1-O-butyl benzene-1,2-dicarboxylate (CID 91720489) is 2-O-[(3-bromophenyl)methyl] 1-O-butyl benzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-[(3-bromophenyl)methyl] 1-O-butyl benzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-[(3-bromophenyl)methyl] 1-O-butyl benzene-1,2-dicarboxylate is CCCCOC(=O)c1ccccc1C(=O)OCc1cccc(Br)c1.
What is the InChIKey of 2-O-[(3-bromophenyl)methyl] 1-O-butyl benzene-1,2-dicarboxylate?
The InChIKey is QSZUZHKKBZLCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrO4/c1-2-3-11-23-18(21)16-9-4-5-10-17(16)19(22)24-13-14-7-6-8-15(20)12-14/h4-10,12H,2-3,11,13H2,1H3.
What are the key properties of 2-O-[(3-bromophenyl)methyl] 1-O-butyl benzene-1,2-dicarboxylate?
2-O-[(3-bromophenyl)methyl] 1-O-butyl benzene-1,2-dicarboxylate has a molecular weight of 391.26 g/mol, XLogP of 4.76, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[(3-bromophenyl)methyl] 1-O-butyl benzene-1,2-dicarboxylate is sourced from PubChem (CID 91720489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).