methyl 3-bromo-4-(4-fluorobenzoyl)oxybenzoate

C15H10BrFO4 — CID 4953522

IUPACmethyl 3-bromo-4-(4-fluorobenzoyl)oxybenzoate
SMILESCOC(=O)c1ccc(OC(=O)c2ccc(F)cc2)c(Br)c1
InChIInChI=1S/C15H10BrFO4/c1-20-14(18)10-4-7-13(12(16)8-10)21-15(19)9-2-5-11(17)6-3-9/h2-8H,1H3
InChIKeyWVOFOZPDZOZYOT-UHFFFAOYSA-N
MW353.14 g/mol
LogP3.59
Rot. Bonds3

About methyl 3-bromo-4-(4-fluorobenzoyl)oxybenzoate

methyl 3-bromo-4-(4-fluorobenzoyl)oxybenzoate (PubChem CID 4953522) has the molecular formula C15H10BrFO4 and a molecular weight of 353.14 g/mol. Its IUPAC name is methyl 3-bromo-4-(4-fluorobenzoyl)oxybenzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-(4-fluorobenzoyl)oxybenzoate
PubChem CID4953522
Molecular FormulaC15H10BrFO4
Molecular Weight353.14 g/mol
Exact Mass351.97
IUPAC Namemethyl 3-bromo-4-(4-fluorobenzoyl)oxybenzoate
SMILESCOC(=O)c1ccc(OC(=O)c2ccc(F)cc2)c(Br)c1
InChIInChI=1S/C15H10BrFO4/c1-20-14(18)10-4-7-13(12(16)8-10)21-15(19)9-2-5-11(17)6-3-9/h2-8H,1H3
InChIKeyWVOFOZPDZOZYOT-UHFFFAOYSA-N
XLogP3.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.14
LogP ≤ 53.59
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

bis(2-bromo-4-fluorophenyl) benzene-1,4-dicarboxylate
CID 91742491
methyl 5-bromo-2-(4-fluorobenzoyl)oxybenzoate
CID 17339880
(2-bromo-4-fluorophenyl) 4-methoxybenzoate
CID 530779
CID 170307924
CID 170307924
methyl 3-bromo-4-[4-(2-phenylethoxy)benzoyl]oxybenzoate
CID 23012301
3-bromo-4-(3-bromo-4-methoxybenzoyl)oxybenzoic acid
CID 54854455
dimethyl 5-(4-fluorobenzoyl)oxybenzene-1,3-dicarboxylate
CID 8001456
sodium;hydride;methyl 4-fluorobenzoate
CID 174143193
methyl 3-bromo-4-[(4-fluoroanilino)methyl]benzoate
CID 102766440
methyl 3-bromo-4-(3-propoxybenzoyl)oxybenzoate
CID 23012545
(4-methoxycarbonylphenyl) 3-bromo-4-butoxybenzoate
CID 23012214
(2-bromo-4-tert-butylphenyl) 3-bromo-4-methoxybenzoate
CID 3357390

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-(4-fluorobenzoyl)oxybenzoate?
The IUPAC name of methyl 3-bromo-4-(4-fluorobenzoyl)oxybenzoate (CID 4953522) is methyl 3-bromo-4-(4-fluorobenzoyl)oxybenzoate.
What is the SMILES notation for methyl 3-bromo-4-(4-fluorobenzoyl)oxybenzoate?
The canonical SMILES for methyl 3-bromo-4-(4-fluorobenzoyl)oxybenzoate is COC(=O)c1ccc(OC(=O)c2ccc(F)cc2)c(Br)c1.
What is the InChIKey of methyl 3-bromo-4-(4-fluorobenzoyl)oxybenzoate?
The InChIKey is WVOFOZPDZOZYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrFO4/c1-20-14(18)10-4-7-13(12(16)8-10)21-15(19)9-2-5-11(17)6-3-9/h2-8H,1H3.
What are the key properties of methyl 3-bromo-4-(4-fluorobenzoyl)oxybenzoate?
methyl 3-bromo-4-(4-fluorobenzoyl)oxybenzoate has a molecular weight of 353.14 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-(4-fluorobenzoyl)oxybenzoate is sourced from PubChem (CID 4953522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).