1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methylphenyl)butane-1,4-dione

C21H22O6 — CID 145021960

About 1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methylphenyl)butane-1,4-dione

1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methylphenyl)butane-1,4-dione (PubChem CID 145021960) has the molecular formula C21H22O6 and a molecular weight of 370.40 g/mol. Its IUPAC name is 1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methylphenyl)butane-1,4-dione.

Molecular Properties

• Compound Name: 1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methylphenyl)butane-1,4-dione
• PubChem CID: 145021960
• Molecular Formula: C21H22O6
• Molecular Weight: 370.40 g/mol
• Exact Mass: 370.14
• IUPAC Name: 1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methylphenyl)butane-1,4-dione
• SMILES: COc1cc2c(c(OC)c1C(=O)CCC(=O)c1cccc(C)c1)OCCO2
• InChI: InChI=1S/C21H22O6/c1-13-5-4-6-14(11-13)15(22)7-8-16(23)19-17(24-2)12-18-20(21(19)25-3)27-10-9-26-18/h4-6,11-12H,7-10H2,1-3H3
• InChIKey: XTWAZYBLJAQHPF-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	370.40
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methylphenyl)butane-1,4-dione?

The IUPAC name of 1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methylphenyl)butane-1,4-dione (CID 145021960) is 1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methylphenyl)butane-1,4-dione.

What is the SMILES notation for 1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methylphenyl)butane-1,4-dione?

The canonical SMILES for 1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methylphenyl)butane-1,4-dione is COc1cc2c(c(OC)c1C(=O)CCC(=O)c1cccc(C)c1)OCCO2.

What is the InChIKey of 1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methylphenyl)butane-1,4-dione?

The InChIKey is XTWAZYBLJAQHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O6/c1-13-5-4-6-14(11-13)15(22)7-8-16(23)19-17(24-2)12-18-20(21(19)25-3)27-10-9-26-18/h4-6,11-12H,7-10H2,1-3H3.

What are the key properties of 1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methylphenyl)butane-1,4-dione?

1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methylphenyl)butane-1,4-dione has a molecular weight of 370.40 g/mol, XLogP of 3.63, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methylphenyl)butane-1,4-dione is sourced from PubChem (CID 145021960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).