2-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-butyl benzene-1,2-dicarboxylate

C19H18BrFO4 — CID 91720603

IUPAC2-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-butyl benzene-1,2-dicarboxylate
SMILESCCCCOC(=O)c1ccccc1C(=O)OCc1cc(F)ccc1Br
InChIInChI=1S/C19H18BrFO4/c1-2-3-10-24-18(22)15-6-4-5-7-16(15)19(23)25-12-13-11-14(21)8-9-17(13)20/h4-9,11H,2-3,10,12H2,1H3
InChIKeyYYDJBXMDOBWKQS-UHFFFAOYSA-N
MW409.25 g/mol
LogP4.90
Rot. Bonds7

About 2-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-butyl benzene-1,2-dicarboxylate

2-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-butyl benzene-1,2-dicarboxylate (PubChem CID 91720603) has the molecular formula C19H18BrFO4 and a molecular weight of 409.25 g/mol. Its IUPAC name is 2-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-butyl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-butyl benzene-1,2-dicarboxylate
PubChem CID91720603
Molecular FormulaC19H18BrFO4
Molecular Weight409.25 g/mol
Exact Mass408.04
IUPAC Name2-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-butyl benzene-1,2-dicarboxylate
SMILESCCCCOC(=O)c1ccccc1C(=O)OCc1cc(F)ccc1Br
InChIInChI=1S/C19H18BrFO4/c1-2-3-10-24-18(22)15-6-4-5-7-16(15)19(23)25-12-13-11-14(21)8-9-17(13)20/h4-9,11H,2-3,10,12H2,1H3
InChIKeyYYDJBXMDOBWKQS-UHFFFAOYSA-N
XLogP4.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.25
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-butyl benzene-1,2-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

butyl 2-bromo-5-fluorobenzoate
CID 112724264
2-O-(2-bromo-4-fluorophenyl) 1-O-pentyl benzene-1,2-dicarboxylate
CID 6424057
dibutyl 4-fluorobenzene-1,2-dicarboxylate
CID 23502472
dibutyl benzene-1,2-dicarboxylate
CID 69108201
1-O-pentyl 2-O-[(2,4,5-trifluorophenyl)methyl] benzene-1,2-dicarboxylate
CID 91719143
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
1-O-hexyl 2-O-[(2,3,4,5-tetrafluorophenyl)methyl] benzene-1,2-dicarboxylate
CID 91723988
(2-bromo-4-fluorophenyl)methyl 2-aminobenzoate
CID 60730709
2-O-[(5-bromo-2-methoxyphenyl)methyl] 1-O-heptyl benzene-1,2-dicarboxylate
CID 91720806
sodium;dibutyl benzene-1,2-dicarboxylate;hydride
CID 174330340
2-O-[(3-bromophenyl)methyl] 1-O-butyl benzene-1,2-dicarboxylate
CID 91720489
1-O-butyl 2-O-[(2,3,6-trifluorophenyl)methyl] benzene-1,2-dicarboxylate
CID 91719150

Frequently Asked Questions

What is the IUPAC name of 2-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-butyl benzene-1,2-dicarboxylate?
The IUPAC name of 2-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-butyl benzene-1,2-dicarboxylate (CID 91720603) is 2-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-butyl benzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-butyl benzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-butyl benzene-1,2-dicarboxylate is CCCCOC(=O)c1ccccc1C(=O)OCc1cc(F)ccc1Br.
What is the InChIKey of 2-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-butyl benzene-1,2-dicarboxylate?
The InChIKey is YYDJBXMDOBWKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrFO4/c1-2-3-10-24-18(22)15-6-4-5-7-16(15)19(23)25-12-13-11-14(21)8-9-17(13)20/h4-9,11H,2-3,10,12H2,1H3.
What are the key properties of 2-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-butyl benzene-1,2-dicarboxylate?
2-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-butyl benzene-1,2-dicarboxylate has a molecular weight of 409.25 g/mol, XLogP of 4.90, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-butyl benzene-1,2-dicarboxylate is sourced from PubChem (CID 91720603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).