N-(4-bromo-2-fluorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide

C18H15BrFNO4 — CID 134059437

IUPACN-(4-bromo-2-fluorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide
SMILESO=C(CCC(=O)c1ccc2c(c1)OCCO2)Nc1ccc(Br)cc1F
InChIInChI=1S/C18H15BrFNO4/c19-12-2-3-14(13(20)10-12)21-18(23)6-4-15(22)11-1-5-16-17(9-11)25-8-7-24-16/h1-3,5,9-10H,4,6-8H2,(H,21,23)
InChIKeyKRFAEIAJACZPPZ-UHFFFAOYSA-N
MW408.22 g/mol
LogP3.96
Rot. Bonds5

About N-(4-bromo-2-fluorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide

N-(4-bromo-2-fluorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide (PubChem CID 134059437) has the molecular formula C18H15BrFNO4 and a molecular weight of 408.22 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide
PubChem CID134059437
Molecular FormulaC18H15BrFNO4
Molecular Weight408.22 g/mol
Exact Mass407.02
IUPAC NameN-(4-bromo-2-fluorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide
SMILESO=C(CCC(=O)c1ccc2c(c1)OCCO2)Nc1ccc(Br)cc1F
InChIInChI=1S/C18H15BrFNO4/c19-12-2-3-14(13(20)10-12)21-18(23)6-4-15(22)11-1-5-16-17(9-11)25-8-7-24-16/h1-3,5,9-10H,4,6-8H2,(H,21,23)
InChIKeyKRFAEIAJACZPPZ-UHFFFAOYSA-N
XLogP3.96
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.22
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

N-[3-(4-bromoanilino)-3-oxopropyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide
CID 55978571
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2,4-dimethoxyphenyl)-4-oxobutanamide
CID 51143686
2-(4-bromo-2-fluorophenoxy)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 7500205
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-pyridin-4-ylbutanamide
CID 51193915
N-(4-chloro-2-methylphenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopentanamide
CID 110344599
N'-(4-bromo-2-fluorobenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 51275432
1-(4-bromo-2-fluorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea
CID 46924188
methyl 4-(4-bromo-2-fluoroanilino)-4-oxobutanoate
CID 108808770
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-fluorophenyl)sulfonyl-4-oxobutanamide
CID 75415643
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 4102149
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide
CID 47005588
N-(2-fluoro-4-methylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 17396941

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide (CID 134059437) is N-(4-bromo-2-fluorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide is O=C(CCC(=O)c1ccc2c(c1)OCCO2)Nc1ccc(Br)cc1F.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide?
The InChIKey is KRFAEIAJACZPPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrFNO4/c19-12-2-3-14(13(20)10-12)21-18(23)6-4-15(22)11-1-5-16-17(9-11)25-8-7-24-16/h1-3,5,9-10H,4,6-8H2,(H,21,23).
What are the key properties of N-(4-bromo-2-fluorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide?
N-(4-bromo-2-fluorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide has a molecular weight of 408.22 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-fluorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide is sourced from PubChem (CID 134059437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).