[(2R)-3-bromo-2-(4-fluorobenzoyl)oxybut-3-enyl] 4-fluorobenzoate

C18H13BrF2O4 — CID 11361901

IUPAC[(2R)-3-bromo-2-(4-fluorobenzoyl)oxybut-3-enyl] 4-fluorobenzoate
SMILESC=C(Br)[C@@H](COC(=O)c1ccc(F)cc1)OC(=O)c1ccc(F)cc1
InChIInChI=1S/C18H13BrF2O4/c1-11(19)16(25-18(23)13-4-8-15(21)9-5-13)10-24-17(22)12-2-6-14(20)7-3-12/h2-9,16H,1,10H2/t16-/m1/s1
InChIKeyOMDKATOWBZVGJK-MRXNPFEDSA-N
MW411.20 g/mol
LogP4.26
Rot. Bonds6

About [(2R)-3-bromo-2-(4-fluorobenzoyl)oxybut-3-enyl] 4-fluorobenzoate

[(2R)-3-bromo-2-(4-fluorobenzoyl)oxybut-3-enyl] 4-fluorobenzoate (PubChem CID 11361901) has the molecular formula C18H13BrF2O4 and a molecular weight of 411.20 g/mol. Its IUPAC name is [(2R)-3-bromo-2-(4-fluorobenzoyl)oxybut-3-enyl] 4-fluorobenzoate.

Molecular Properties

Compound Name[(2R)-3-bromo-2-(4-fluorobenzoyl)oxybut-3-enyl] 4-fluorobenzoate
PubChem CID11361901
Molecular FormulaC18H13BrF2O4
Molecular Weight411.20 g/mol
Exact Mass410.00
IUPAC Name[(2R)-3-bromo-2-(4-fluorobenzoyl)oxybut-3-enyl] 4-fluorobenzoate
SMILESC=C(Br)[C@@H](COC(=O)c1ccc(F)cc1)OC(=O)c1ccc(F)cc1
InChIInChI=1S/C18H13BrF2O4/c1-11(19)16(25-18(23)13-4-8-15(21)9-5-13)10-24-17(22)12-2-6-14(20)7-3-12/h2-9,16H,1,10H2/t16-/m1/s1
InChIKeyOMDKATOWBZVGJK-MRXNPFEDSA-N
XLogP4.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.20
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(4-fluorobenzoyl)oxy-2-hydroxypropyl] 4-fluorobenzoate
CID 19753341
[(2R)-2-fluorobut-3-enyl] 4-fluorobenzoate
CID 134969528
2,3-bis[(4-methylbenzoyl)oxy]propanoic acid;ethane
CID 143935752
ethyl 4-fluorobenzoate;hydrochloride
CID 175130638
2-ethylhexyl 4-fluorobenzoate
CID 579252
2-[2-(4-fluorobenzoyl)oxyethyldisulfanyl]ethyl 4-fluorobenzoate
CID 101240856
carbonochloridoyloxymethyl 4-fluorobenzoate
CID 86098984
2-methylpropyl 4-[(4-fluorophenyl)methoxy]benzoate
CID 82186361
[(E)-3-bromo-3-phenylprop-2-enyl] 4-fluorobenzoate
CID 135038645
bis(2,3-dibromopropyl) benzene-1,4-dicarboxylate
CID 69200066
4-methylpentyl 4-fluorobenzoate
CID 579315
2,3-bis[(4-carbonochloridoylbenzoyl)oxy]propyl 4-carbonochloridoylbenzoate
CID 102069502

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-bromo-2-(4-fluorobenzoyl)oxybut-3-enyl] 4-fluorobenzoate?
The IUPAC name of [(2R)-3-bromo-2-(4-fluorobenzoyl)oxybut-3-enyl] 4-fluorobenzoate (CID 11361901) is [(2R)-3-bromo-2-(4-fluorobenzoyl)oxybut-3-enyl] 4-fluorobenzoate.
What is the SMILES notation for [(2R)-3-bromo-2-(4-fluorobenzoyl)oxybut-3-enyl] 4-fluorobenzoate?
The canonical SMILES for [(2R)-3-bromo-2-(4-fluorobenzoyl)oxybut-3-enyl] 4-fluorobenzoate is C=C(Br)[C@@H](COC(=O)c1ccc(F)cc1)OC(=O)c1ccc(F)cc1.
What is the InChIKey of [(2R)-3-bromo-2-(4-fluorobenzoyl)oxybut-3-enyl] 4-fluorobenzoate?
The InChIKey is OMDKATOWBZVGJK-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H13BrF2O4/c1-11(19)16(25-18(23)13-4-8-15(21)9-5-13)10-24-17(22)12-2-6-14(20)7-3-12/h2-9,16H,1,10H2/t16-/m1/s1.
What are the key properties of [(2R)-3-bromo-2-(4-fluorobenzoyl)oxybut-3-enyl] 4-fluorobenzoate?
[(2R)-3-bromo-2-(4-fluorobenzoyl)oxybut-3-enyl] 4-fluorobenzoate has a molecular weight of 411.20 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-bromo-2-(4-fluorobenzoyl)oxybut-3-enyl] 4-fluorobenzoate is sourced from PubChem (CID 11361901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).