6-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)-2-pyridinyl]-4H-1,4-benzoxazin-3-one

C28H22N2O5 — CID 44722490

About 6-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)-2-pyridinyl]-4H-1,4-benzoxazin-3-one

6-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)-2-pyridinyl]-4H-1,4-benzoxazin-3-one (PubChem CID 44722490) has the molecular formula C28H22N2O5 and a molecular weight of 466.49 g/mol. Its IUPAC name is 6-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)-2-pyridinyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

• Compound Name: 6-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)-2-pyridinyl]-4H-1,4-benzoxazin-3-one
• PubChem CID: 44722490
• Molecular Formula: C28H22N2O5
• Molecular Weight: 466.49 g/mol
• Exact Mass: 466.15
• IUPAC Name: 6-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)-2-pyridinyl]-4H-1,4-benzoxazin-3-one
• SMILES: COc1ccc(-c2cc(-c3ccc4c(c3)NC(=O)CO4)nc(-c3ccc4c(c3)OCCO4)c2)cc1
• InChI: InChI=1S/C28H22N2O5/c1-32-21-6-2-17(3-7-21)20-13-22(18-4-8-25-24(12-18)30-28(31)16-35-25)29-23(14-20)19-5-9-26-27(15-19)34-11-10-33-26/h2-9,12-15H,10-11,16H2,1H3,(H,30,31)
• InChIKey: MMTLXLKJXOEJIB-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 78.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.49
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)-2-pyridinyl]-4H-1,4-benzoxazin-3-one?

The IUPAC name of 6-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)-2-pyridinyl]-4H-1,4-benzoxazin-3-one (CID 44722490) is 6-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)-2-pyridinyl]-4H-1,4-benzoxazin-3-one.

What is the SMILES notation for 6-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)-2-pyridinyl]-4H-1,4-benzoxazin-3-one?

The canonical SMILES for 6-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)-2-pyridinyl]-4H-1,4-benzoxazin-3-one is COc1ccc(-c2cc(-c3ccc4c(c3)NC(=O)CO4)nc(-c3ccc4c(c3)OCCO4)c2)cc1.

What is the InChIKey of 6-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)-2-pyridinyl]-4H-1,4-benzoxazin-3-one?

The InChIKey is MMTLXLKJXOEJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N2O5/c1-32-21-6-2-17(3-7-21)20-13-22(18-4-8-25-24(12-18)30-28(31)16-35-25)29-23(14-20)19-5-9-26-27(15-19)34-11-10-33-26/h2-9,12-15H,10-11,16H2,1H3,(H,30,31).

What are the key properties of 6-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)-2-pyridinyl]-4H-1,4-benzoxazin-3-one?

6-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)-2-pyridinyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 466.49 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)-2-pyridinyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 44722490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).