N-[7-(2-bromobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-methylbenzamide

C23H18BrNO4 — CID 3286357

IUPACN-[7-(2-bromobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cc3c(cc2C(=O)c2ccccc2Br)OCCO3)cc1
InChIInChI=1S/C23H18BrNO4/c1-14-6-8-15(9-7-14)23(27)25-19-13-21-20(28-10-11-29-21)12-17(19)22(26)16-4-2-3-5-18(16)24/h2-9,12-13H,10-11H2,1H3,(H,25,27)
InChIKeyHUSFRJQZLVODAE-UHFFFAOYSA-N
MW452.30 g/mol
LogP5.01
Rot. Bonds4

About N-[7-(2-bromobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-methylbenzamide

N-[7-(2-bromobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-methylbenzamide (PubChem CID 3286357) has the molecular formula C23H18BrNO4 and a molecular weight of 452.30 g/mol. Its IUPAC name is N-[7-(2-bromobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[7-(2-bromobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-methylbenzamide
PubChem CID3286357
Molecular FormulaC23H18BrNO4
Molecular Weight452.30 g/mol
Exact Mass451.04
IUPAC NameN-[7-(2-bromobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cc3c(cc2C(=O)c2ccccc2Br)OCCO3)cc1
InChIInChI=1S/C23H18BrNO4/c1-14-6-8-15(9-7-14)23(27)25-19-13-21-20(28-10-11-29-21)12-17(19)22(26)16-4-2-3-5-18(16)24/h2-9,12-13H,10-11H2,1H3,(H,25,27)
InChIKeyHUSFRJQZLVODAE-UHFFFAOYSA-N
XLogP5.01
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.30
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-iodo-N-[7-(4-methylbenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]benzamide
CID 1248249
2-bromo-N-[7-(2-iodobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]benzamide
CID 5303872
N-(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 2834223
N-[7-(2-methylpropanoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]benzamide
CID 1266090
N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 110778003
3-bromo-N-[7-(4-chlorobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]benzamide
CID 3475244
N-(7-benzoyl-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2,2-dichlorocyclopropyl)benzamide
CID 2969858
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(4-methylphenyl)benzene-1,4-dicarboxamide
CID 109049446
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)-3-fluorobenzamide
CID 17018288
2-bromo-N-[7-(2-chlorobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]acetamide
CID 4010326
N-(2-benzoyl-4-bromophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 23770948

Frequently Asked Questions

What is the IUPAC name of N-[7-(2-bromobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-methylbenzamide?
The IUPAC name of N-[7-(2-bromobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-methylbenzamide (CID 3286357) is N-[7-(2-bromobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-methylbenzamide.
What is the SMILES notation for N-[7-(2-bromobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-methylbenzamide?
The canonical SMILES for N-[7-(2-bromobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2cc3c(cc2C(=O)c2ccccc2Br)OCCO3)cc1.
What is the InChIKey of N-[7-(2-bromobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-methylbenzamide?
The InChIKey is HUSFRJQZLVODAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrNO4/c1-14-6-8-15(9-7-14)23(27)25-19-13-21-20(28-10-11-29-21)12-17(19)22(26)16-4-2-3-5-18(16)24/h2-9,12-13H,10-11H2,1H3,(H,25,27).
What are the key properties of N-[7-(2-bromobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-methylbenzamide?
N-[7-(2-bromobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-methylbenzamide has a molecular weight of 452.30 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(2-bromobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-methylbenzamide is sourced from PubChem (CID 3286357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).