2-(6-bromo-4H-1,3-benzodioxin-8-yl)-6-methyl-2,3-dihydrochromen-4-one

C18H15BrO4 — CID 4074214

IUPAC2-(6-bromo-4H-1,3-benzodioxin-8-yl)-6-methyl-2,3-dihydrochromen-4-one
SMILESCc1ccc2c(c1)C(=O)CC(c1cc(Br)cc3c1OCOC3)O2
InChIInChI=1S/C18H15BrO4/c1-10-2-3-16-13(4-10)15(20)7-17(23-16)14-6-12(19)5-11-8-21-9-22-18(11)14/h2-6,17H,7-9H2,1H3
InChIKeyTYPFLCLCVAGFOU-UHFFFAOYSA-N
MW375.22 g/mol
LogP4.33
Rot. Bonds1

About 2-(6-bromo-4H-1,3-benzodioxin-8-yl)-6-methyl-2,3-dihydrochromen-4-one

2-(6-bromo-4H-1,3-benzodioxin-8-yl)-6-methyl-2,3-dihydrochromen-4-one (PubChem CID 4074214) has the molecular formula C18H15BrO4 and a molecular weight of 375.22 g/mol. Its IUPAC name is 2-(6-bromo-4H-1,3-benzodioxin-8-yl)-6-methyl-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name2-(6-bromo-4H-1,3-benzodioxin-8-yl)-6-methyl-2,3-dihydrochromen-4-one
PubChem CID4074214
Molecular FormulaC18H15BrO4
Molecular Weight375.22 g/mol
Exact Mass374.02
IUPAC Name2-(6-bromo-4H-1,3-benzodioxin-8-yl)-6-methyl-2,3-dihydrochromen-4-one
SMILESCc1ccc2c(c1)C(=O)CC(c1cc(Br)cc3c1OCOC3)O2
InChIInChI=1S/C18H15BrO4/c1-10-2-3-16-13(4-10)15(20)7-17(23-16)14-6-12(19)5-11-8-21-9-22-18(11)14/h2-6,17H,7-9H2,1H3
InChIKeyTYPFLCLCVAGFOU-UHFFFAOYSA-N
XLogP4.33
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.22
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-4H-1,3-benzodioxin-8-yl)-6-methyl-2,3-dihydrochromen-4-one?
The IUPAC name of 2-(6-bromo-4H-1,3-benzodioxin-8-yl)-6-methyl-2,3-dihydrochromen-4-one (CID 4074214) is 2-(6-bromo-4H-1,3-benzodioxin-8-yl)-6-methyl-2,3-dihydrochromen-4-one.
What is the SMILES notation for 2-(6-bromo-4H-1,3-benzodioxin-8-yl)-6-methyl-2,3-dihydrochromen-4-one?
The canonical SMILES for 2-(6-bromo-4H-1,3-benzodioxin-8-yl)-6-methyl-2,3-dihydrochromen-4-one is Cc1ccc2c(c1)C(=O)CC(c1cc(Br)cc3c1OCOC3)O2.
What is the InChIKey of 2-(6-bromo-4H-1,3-benzodioxin-8-yl)-6-methyl-2,3-dihydrochromen-4-one?
The InChIKey is TYPFLCLCVAGFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrO4/c1-10-2-3-16-13(4-10)15(20)7-17(23-16)14-6-12(19)5-11-8-21-9-22-18(11)14/h2-6,17H,7-9H2,1H3.
What are the key properties of 2-(6-bromo-4H-1,3-benzodioxin-8-yl)-6-methyl-2,3-dihydrochromen-4-one?
2-(6-bromo-4H-1,3-benzodioxin-8-yl)-6-methyl-2,3-dihydrochromen-4-one has a molecular weight of 375.22 g/mol, XLogP of 4.33, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-4H-1,3-benzodioxin-8-yl)-6-methyl-2,3-dihydrochromen-4-one is sourced from PubChem (CID 4074214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).