methyl 2-bromo-4,5-difluoro-3-(4-fluorobenzoyl)oxybenzoate

C15H8BrF3O4 — CID 176652645

IUPACmethyl 2-bromo-4,5-difluoro-3-(4-fluorobenzoyl)oxybenzoate
SMILESCOC(=O)c1cc(F)c(F)c(OC(=O)c2ccc(F)cc2)c1Br
InChIInChI=1S/C15H8BrF3O4/c1-22-15(21)9-6-10(18)12(19)13(11(9)16)23-14(20)7-2-4-8(17)5-3-7/h2-6H,1H3
InChIKeyGZAGNEWOHKWVCE-UHFFFAOYSA-N
MW389.12 g/mol
LogP3.87
Rot. Bonds3

About methyl 2-bromo-4,5-difluoro-3-(4-fluorobenzoyl)oxybenzoate

methyl 2-bromo-4,5-difluoro-3-(4-fluorobenzoyl)oxybenzoate (PubChem CID 176652645) has the molecular formula C15H8BrF3O4 and a molecular weight of 389.12 g/mol. Its IUPAC name is methyl 2-bromo-4,5-difluoro-3-(4-fluorobenzoyl)oxybenzoate.

Molecular Properties

Compound Namemethyl 2-bromo-4,5-difluoro-3-(4-fluorobenzoyl)oxybenzoate
PubChem CID176652645
Molecular FormulaC15H8BrF3O4
Molecular Weight389.12 g/mol
Exact Mass387.96
IUPAC Namemethyl 2-bromo-4,5-difluoro-3-(4-fluorobenzoyl)oxybenzoate
SMILESCOC(=O)c1cc(F)c(F)c(OC(=O)c2ccc(F)cc2)c1Br
InChIInChI=1S/C15H8BrF3O4/c1-22-15(21)9-6-10(18)12(19)13(11(9)16)23-14(20)7-2-4-8(17)5-3-7/h2-6H,1H3
InChIKeyGZAGNEWOHKWVCE-UHFFFAOYSA-N
XLogP3.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.12
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze methyl 2-bromo-4,5-difluoro-3-(4-fluorobenzoyl)oxybenzoate 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

methyl 5-bromo-2-(4-fluorobenzoyl)oxybenzoate
CID 17339880
methyl 3-bromo-4-(4-fluorobenzoyl)oxybenzoate
CID 4953522
CID 170307924
CID 170307924
methyl 4-bromo-2,3,5-trifluorobenzoate
CID 122620788
dimethyl 5-(4-fluorobenzoyl)oxybenzene-1,3-dicarboxylate
CID 8001456
sodium;hydride;methyl 4-fluorobenzoate
CID 174143193
[2,6-dibromo-4-[2-[3,5-dibromo-4-(4-fluorobenzoyl)oxyphenyl]propan-2-yl]phenyl] 4-fluorobenzoate
CID 3340927
(4-carbonochloridoyl-2,6-dimethylphenyl) 4-fluorobenzoate
CID 129450729
methyl 3,4-dibromo-5-fluoro-2-hydroxybenzoate
CID 169225514
methyl 4-[(1R)-1-(4-fluorophenyl)ethyl]benzoate
CID 146166532
dimethyl 4-[(4-fluorophenyl)methyl]benzene-1,3-dicarboxylate
CID 18476032
bis(4-fluorophenyl)-(4-methoxycarbonylphenyl)sulfanium
CID 164747709

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-4,5-difluoro-3-(4-fluorobenzoyl)oxybenzoate?
The IUPAC name of methyl 2-bromo-4,5-difluoro-3-(4-fluorobenzoyl)oxybenzoate (CID 176652645) is methyl 2-bromo-4,5-difluoro-3-(4-fluorobenzoyl)oxybenzoate.
What is the SMILES notation for methyl 2-bromo-4,5-difluoro-3-(4-fluorobenzoyl)oxybenzoate?
The canonical SMILES for methyl 2-bromo-4,5-difluoro-3-(4-fluorobenzoyl)oxybenzoate is COC(=O)c1cc(F)c(F)c(OC(=O)c2ccc(F)cc2)c1Br.
What is the InChIKey of methyl 2-bromo-4,5-difluoro-3-(4-fluorobenzoyl)oxybenzoate?
The InChIKey is GZAGNEWOHKWVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8BrF3O4/c1-22-15(21)9-6-10(18)12(19)13(11(9)16)23-14(20)7-2-4-8(17)5-3-7/h2-6H,1H3.
What are the key properties of methyl 2-bromo-4,5-difluoro-3-(4-fluorobenzoyl)oxybenzoate?
methyl 2-bromo-4,5-difluoro-3-(4-fluorobenzoyl)oxybenzoate has a molecular weight of 389.12 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-4,5-difluoro-3-(4-fluorobenzoyl)oxybenzoate is sourced from PubChem (CID 176652645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).