5-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-propyl pentanedioate

C15H18BrFO4 — CID 91708330

IUPAC5-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-propyl pentanedioate
SMILESCCCOC(=O)CCCC(=O)OCc1cc(F)ccc1Br
InChIInChI=1S/C15H18BrFO4/c1-2-8-20-14(18)4-3-5-15(19)21-10-11-9-12(17)6-7-13(11)16/h6-7,9H,2-5,8,10H2,1H3
InChIKeyLVPUBKGDESYPGY-UHFFFAOYSA-N
MW361.21 g/mol
LogP3.75
Rot. Bonds8

About 5-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-propyl pentanedioate

5-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-propyl pentanedioate (PubChem CID 91708330) has the molecular formula C15H18BrFO4 and a molecular weight of 361.21 g/mol. Its IUPAC name is 5-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-propyl pentanedioate.

Molecular Properties

Compound Name5-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-propyl pentanedioate
PubChem CID91708330
Molecular FormulaC15H18BrFO4
Molecular Weight361.21 g/mol
Exact Mass360.04
IUPAC Name5-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-propyl pentanedioate
SMILESCCCOC(=O)CCCC(=O)OCc1cc(F)ccc1Br
InChIInChI=1S/C15H18BrFO4/c1-2-8-20-14(18)4-3-5-15(19)21-10-11-9-12(17)6-7-13(11)16/h6-7,9H,2-5,8,10H2,1H3
InChIKeyLVPUBKGDESYPGY-UHFFFAOYSA-N
XLogP3.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.21
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-propyl pentanedioate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-propyl pentanedioate?
The IUPAC name of 5-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-propyl pentanedioate (CID 91708330) is 5-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-propyl pentanedioate.
What is the SMILES notation for 5-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-propyl pentanedioate?
The canonical SMILES for 5-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-propyl pentanedioate is CCCOC(=O)CCCC(=O)OCc1cc(F)ccc1Br.
What is the InChIKey of 5-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-propyl pentanedioate?
The InChIKey is LVPUBKGDESYPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrFO4/c1-2-8-20-14(18)4-3-5-15(19)21-10-11-9-12(17)6-7-13(11)16/h6-7,9H,2-5,8,10H2,1H3.
What are the key properties of 5-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-propyl pentanedioate?
5-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-propyl pentanedioate has a molecular weight of 361.21 g/mol, XLogP of 3.75, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-propyl pentanedioate is sourced from PubChem (CID 91708330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).