(2-bromo-4-fluorophenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate

C19H16BrFO5 — CID 16592669

IUPAC(2-bromo-4-fluorophenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
SMILESO=C(CCC(=O)c1ccc2c(c1)OCCO2)OCc1ccc(F)cc1Br
InChIInChI=1S/C19H16BrFO5/c20-15-10-14(21)3-1-13(15)11-26-19(23)6-4-16(22)12-2-5-17-18(9-12)25-8-7-24-17/h1-3,5,9-10H,4,6-8,11H2
InChIKeyXPALFBZRDOBOGI-UHFFFAOYSA-N
MW423.23 g/mol
LogP4.07
Rot. Bonds6

About (2-bromo-4-fluorophenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate

(2-bromo-4-fluorophenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate (PubChem CID 16592669) has the molecular formula C19H16BrFO5 and a molecular weight of 423.23 g/mol. Its IUPAC name is (2-bromo-4-fluorophenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate.

Molecular Properties

Compound Name(2-bromo-4-fluorophenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
PubChem CID16592669
Molecular FormulaC19H16BrFO5
Molecular Weight423.23 g/mol
Exact Mass422.02
IUPAC Name(2-bromo-4-fluorophenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
SMILESO=C(CCC(=O)c1ccc2c(c1)OCCO2)OCc1ccc(F)cc1Br
InChIInChI=1S/C19H16BrFO5/c20-15-10-14(21)3-1-13(15)11-26-19(23)6-4-16(22)12-2-5-17-18(9-12)25-8-7-24-17/h1-3,5,9-10H,4,6-8,11H2
InChIKeyXPALFBZRDOBOGI-UHFFFAOYSA-N
XLogP4.07
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.23
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2-bromo-4-fluorophenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate with MolForge

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Related Compounds

(4-chlorophenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 42967085
butyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 60731120
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide
CID 47005588
2-(2-bromo-4-fluorophenyl)-1-(2,3-dihydro-1-benzofuran-5-yl)ethanone
CID 114968030
propyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate
CID 60644564
[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 46516392
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 4102149
methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate
CID 54941499
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)propanoate
CID 46662046
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate
CID 2883131
(1,3-dioxoisoindol-2-yl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 9111775
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 24593426

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-fluorophenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate?
The IUPAC name of (2-bromo-4-fluorophenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate (CID 16592669) is (2-bromo-4-fluorophenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate.
What is the SMILES notation for (2-bromo-4-fluorophenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate?
The canonical SMILES for (2-bromo-4-fluorophenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate is O=C(CCC(=O)c1ccc2c(c1)OCCO2)OCc1ccc(F)cc1Br.
What is the InChIKey of (2-bromo-4-fluorophenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate?
The InChIKey is XPALFBZRDOBOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrFO5/c20-15-10-14(21)3-1-13(15)11-26-19(23)6-4-16(22)12-2-5-17-18(9-12)25-8-7-24-17/h1-3,5,9-10H,4,6-8,11H2.
What are the key properties of (2-bromo-4-fluorophenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate?
(2-bromo-4-fluorophenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate has a molecular weight of 423.23 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-fluorophenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate is sourced from PubChem (CID 16592669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).