N-(2-benzoyl-4-bromophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C22H16BrNO4 — CID 23770948

IUPACN-(2-benzoyl-4-bromophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(Nc1ccc(Br)cc1C(=O)c1ccccc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H16BrNO4/c23-16-7-8-18(17(13-16)21(25)14-4-2-1-3-5-14)24-22(26)15-6-9-19-20(12-15)28-11-10-27-19/h1-9,12-13H,10-11H2,(H,24,26)
InChIKeyLMHYMWHVXORYDX-UHFFFAOYSA-N
MW438.28 g/mol
LogP4.70
Rot. Bonds4

About N-(2-benzoyl-4-bromophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-(2-benzoyl-4-bromophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 23770948) has the molecular formula C22H16BrNO4 and a molecular weight of 438.28 g/mol. Its IUPAC name is N-(2-benzoyl-4-bromophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-(2-benzoyl-4-bromophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID23770948
Molecular FormulaC22H16BrNO4
Molecular Weight438.28 g/mol
Exact Mass437.03
IUPAC NameN-(2-benzoyl-4-bromophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(Nc1ccc(Br)cc1C(=O)c1ccccc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H16BrNO4/c23-16-7-8-18(17(13-16)21(25)14-4-2-1-3-5-14)24-22(26)15-6-9-19-20(12-15)28-11-10-27-19/h1-9,12-13H,10-11H2,(H,24,26)
InChIKeyLMHYMWHVXORYDX-UHFFFAOYSA-N
XLogP4.70
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.28
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-benzoyl-4-chlorophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 1326741
N-(2-benzoyl-4-bromophenyl)naphthalene-2-carboxamide
CID 23941186
2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)benzoic acid
CID 6490722
3-bromo-N-[7-(4-chlorobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]benzamide
CID 3475244
N-[(2-benzoyl-4-chlorophenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 17103251
N-(2-benzoyl-4-bromophenyl)-3,4-dimethoxybenzamide
CID 21204048
N-(2-benzoyl-4-bromophenyl)-4-(dimethylsulfamoyl)benzamide
CID 1356278
N'-(4-bromo-2-fluorobenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 51275432
(2-amino-5-bromophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
CID 82696905
3-bromo-N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)phenyl]benzamide
CID 2220429
(2-benzoyl-4-bromophenyl)thiourea
CID 169360025
(4-bromo-2-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 43629621

Frequently Asked Questions

What is the IUPAC name of N-(2-benzoyl-4-bromophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-(2-benzoyl-4-bromophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 23770948) is N-(2-benzoyl-4-bromophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-(2-benzoyl-4-bromophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-(2-benzoyl-4-bromophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is O=C(Nc1ccc(Br)cc1C(=O)c1ccccc1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-(2-benzoyl-4-bromophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is LMHYMWHVXORYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrNO4/c23-16-7-8-18(17(13-16)21(25)14-4-2-1-3-5-14)24-22(26)15-6-9-19-20(12-15)28-11-10-27-19/h1-9,12-13H,10-11H2,(H,24,26).
What are the key properties of N-(2-benzoyl-4-bromophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-(2-benzoyl-4-bromophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 438.28 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzoyl-4-bromophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 23770948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).