2-bromo-N-[7-(2-iodobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]benzamide

C22H15BrINO4 — CID 5303872

IUPAC2-bromo-N-[7-(2-iodobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]benzamide
SMILESO=C(Nc1cc2c(cc1C(=O)c1ccccc1I)OCCO2)c1ccccc1Br
InChIInChI=1S/C22H15BrINO4/c23-16-7-3-1-5-13(16)22(27)25-18-12-20-19(28-9-10-29-20)11-15(18)21(26)14-6-2-4-8-17(14)24/h1-8,11-12H,9-10H2,(H,25,27)
InChIKeyMLYBNHHULVOAQM-UHFFFAOYSA-N
MW564.17 g/mol
LogP5.31
Rot. Bonds4

About 2-bromo-N-[7-(2-iodobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]benzamide

2-bromo-N-[7-(2-iodobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]benzamide (PubChem CID 5303872) has the molecular formula C22H15BrINO4 and a molecular weight of 564.17 g/mol. Its IUPAC name is 2-bromo-N-[7-(2-iodobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[7-(2-iodobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]benzamide
PubChem CID5303872
Molecular FormulaC22H15BrINO4
Molecular Weight564.17 g/mol
Exact Mass562.92
IUPAC Name2-bromo-N-[7-(2-iodobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]benzamide
SMILESO=C(Nc1cc2c(cc1C(=O)c1ccccc1I)OCCO2)c1ccccc1Br
InChIInChI=1S/C22H15BrINO4/c23-16-7-3-1-5-13(16)22(27)25-18-12-20-19(28-9-10-29-20)11-15(18)21(26)14-6-2-4-8-17(14)24/h1-8,11-12H,9-10H2,(H,25,27)
InChIKeyMLYBNHHULVOAQM-UHFFFAOYSA-N
XLogP5.31
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.17
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[7-(2-bromobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-methylbenzamide
CID 3286357
2-iodo-N-[7-(4-methylbenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]benzamide
CID 1248249
N-(6-amino-1,3-benzodioxol-5-yl)-2-bromobenzamide
CID 43548363
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)naphthalene-1-carboxamide
CID 26903005
2-bromo-N-[7-(2-chlorobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]acetamide
CID 4010326
N-[7-(2-chlorobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,2-dimethylpropanamide
CID 5298871
N-(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 2834223
3-bromo-N-[7-(4-chlorobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]benzamide
CID 3475244
N-(2-bromo-4-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 43614630
N-[7-(2-methylpropanoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]benzamide
CID 1266090
N-(7-benzoyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-nitrobenzamide
CID 5297900
N-[7-(2-chlorobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2-phenoxyacetamide
CID 5303197

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[7-(2-iodobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]benzamide?
The IUPAC name of 2-bromo-N-[7-(2-iodobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]benzamide (CID 5303872) is 2-bromo-N-[7-(2-iodobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]benzamide.
What is the SMILES notation for 2-bromo-N-[7-(2-iodobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]benzamide?
The canonical SMILES for 2-bromo-N-[7-(2-iodobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]benzamide is O=C(Nc1cc2c(cc1C(=O)c1ccccc1I)OCCO2)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[7-(2-iodobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]benzamide?
The InChIKey is MLYBNHHULVOAQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrINO4/c23-16-7-3-1-5-13(16)22(27)25-18-12-20-19(28-9-10-29-20)11-15(18)21(26)14-6-2-4-8-17(14)24/h1-8,11-12H,9-10H2,(H,25,27).
What are the key properties of 2-bromo-N-[7-(2-iodobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]benzamide?
2-bromo-N-[7-(2-iodobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]benzamide has a molecular weight of 564.17 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[7-(2-iodobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]benzamide is sourced from PubChem (CID 5303872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).