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

C16H14BrNO4 — CID 1129027

IUPAC3-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1Br
InChIInChI=1S/C16H14BrNO4/c1-20-13-4-2-10(8-12(13)17)16(19)18-11-3-5-14-15(9-11)22-7-6-21-14/h2-5,8-9H,6-7H2,1H3,(H,18,19)
InChIKeyRPXBOKWNITXVHQ-UHFFFAOYSA-N
MW364.20 g/mol
LogP3.48
Rot. Bonds3

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

3-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methoxybenzamide (PubChem CID 1129027) has the molecular formula C16H14BrNO4 and a molecular weight of 364.20 g/mol. Its IUPAC name is 3-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methoxybenzamide
PubChem CID1129027
Molecular FormulaC16H14BrNO4
Molecular Weight364.20 g/mol
Exact Mass363.01
IUPAC Name3-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1Br
InChIInChI=1S/C16H14BrNO4/c1-20-13-4-2-10(8-12(13)17)16(19)18-11-3-5-14-15(9-11)22-7-6-21-14/h2-5,8-9H,6-7H2,1H3,(H,18,19)
InChIKeyRPXBOKWNITXVHQ-UHFFFAOYSA-N
XLogP3.48
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.20
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methoxybenzamide?
The IUPAC name of 3-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methoxybenzamide (CID 1129027) is 3-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methoxybenzamide.
What is the SMILES notation for 3-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methoxybenzamide?
The canonical SMILES for 3-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methoxybenzamide is COc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1Br.
What is the InChIKey of 3-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methoxybenzamide?
The InChIKey is RPXBOKWNITXVHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO4/c1-20-13-4-2-10(8-12(13)17)16(19)18-11-3-5-14-15(9-11)22-7-6-21-14/h2-5,8-9H,6-7H2,1H3,(H,18,19).
What are the key properties of 3-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methoxybenzamide?
3-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methoxybenzamide has a molecular weight of 364.20 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methoxybenzamide is sourced from PubChem (CID 1129027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).