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

C22H15BrClNO4 — CID 3475244

IUPAC3-bromo-N-[7-(4-chlorobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]benzamide
SMILESO=C(Nc1cc2c(cc1C(=O)c1ccc(Cl)cc1)OCCO2)c1cccc(Br)c1
InChIInChI=1S/C22H15BrClNO4/c23-15-3-1-2-14(10-15)22(27)25-18-12-20-19(28-8-9-29-20)11-17(18)21(26)13-4-6-16(24)7-5-13/h1-7,10-12H,8-9H2,(H,25,27)
InChIKeyCKTWNIBUCCDZDF-UHFFFAOYSA-N
MW472.72 g/mol
LogP5.36
Rot. Bonds4

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

3-bromo-N-[7-(4-chlorobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]benzamide (PubChem CID 3475244) has the molecular formula C22H15BrClNO4 and a molecular weight of 472.72 g/mol. Its IUPAC name is 3-bromo-N-[7-(4-chlorobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[7-(4-chlorobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]benzamide
PubChem CID3475244
Molecular FormulaC22H15BrClNO4
Molecular Weight472.72 g/mol
Exact Mass470.99
IUPAC Name3-bromo-N-[7-(4-chlorobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]benzamide
SMILESO=C(Nc1cc2c(cc1C(=O)c1ccc(Cl)cc1)OCCO2)c1cccc(Br)c1
InChIInChI=1S/C22H15BrClNO4/c23-15-3-1-2-14(10-15)22(27)25-18-12-20-19(28-8-9-29-20)11-17(18)21(26)13-4-6-16(24)7-5-13/h1-7,10-12H,8-9H2,(H,25,27)
InChIKeyCKTWNIBUCCDZDF-UHFFFAOYSA-N
XLogP5.36
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.72
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[7-(4-chlorobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-nitrobenzamide
CID 4242967
N-(2-benzoyl-4-chlorophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 1326741
N-(2-benzoyl-4-bromophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 23770948
1-(7-benzoyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-chlorophenyl)urea
CID 7333467
N-(7-benzoyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-nitrobenzamide
CID 5297900
N-(7-benzoyl-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2,2-dichlorocyclopropyl)benzamide
CID 2969858
3-bromo-N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)phenyl]benzamide
CID 2220429
N-(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-fluorobenzamide
CID 17018288
3-bromo-N-(2,5-dichlorophenyl)benzamide
CID 765435
(2R)-2-bromo-N-[7-(4-bromobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]propanamide
CID 41285134
N-[7-(2-bromobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-methylbenzamide
CID 3286357
3-bromo-N-(4-chloro-2-iodophenyl)benzamide
CID 107626124

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[7-(4-chlorobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]benzamide?
The IUPAC name of 3-bromo-N-[7-(4-chlorobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]benzamide (CID 3475244) is 3-bromo-N-[7-(4-chlorobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]benzamide.
What is the SMILES notation for 3-bromo-N-[7-(4-chlorobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]benzamide?
The canonical SMILES for 3-bromo-N-[7-(4-chlorobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]benzamide is O=C(Nc1cc2c(cc1C(=O)c1ccc(Cl)cc1)OCCO2)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[7-(4-chlorobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]benzamide?
The InChIKey is CKTWNIBUCCDZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrClNO4/c23-15-3-1-2-14(10-15)22(27)25-18-12-20-19(28-8-9-29-20)11-17(18)21(26)13-4-6-16(24)7-5-13/h1-7,10-12H,8-9H2,(H,25,27).
What are the key properties of 3-bromo-N-[7-(4-chlorobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]benzamide?
3-bromo-N-[7-(4-chlorobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]benzamide has a molecular weight of 472.72 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[7-(4-chlorobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]benzamide is sourced from PubChem (CID 3475244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).