3-[6-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-2-pyridinyl]-3-oxo-1,4-benzoxazin-4-yl]propanoic acid

C30H24N2O6 — CID 44725030

About 3-[6-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-2-pyridinyl]-3-oxo-1,4-benzoxazin-4-yl]propanoic acid

3-[6-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-2-pyridinyl]-3-oxo-1,4-benzoxazin-4-yl]propanoic acid (PubChem CID 44725030) has the molecular formula C30H24N2O6 and a molecular weight of 508.53 g/mol. Its IUPAC name is 3-[6-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-2-pyridinyl]-3-oxo-1,4-benzoxazin-4-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[6-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-2-pyridinyl]-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
• PubChem CID: 44725030
• Molecular Formula: C30H24N2O6
• Molecular Weight: 508.53 g/mol
• Exact Mass: 508.16
• IUPAC Name: 3-[6-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-2-pyridinyl]-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
• SMILES: O=C(O)CCN1C(=O)COc2ccc(-c3cc(-c4ccccc4)cc(-c4ccc5c(c4)OCCO5)n3)cc21
• InChI: InChI=1S/C30H24N2O6/c33-29-18-38-26-8-6-20(16-25(26)32(29)11-10-30(34)35)23-14-22(19-4-2-1-3-5-19)15-24(31-23)21-7-9-27-28(17-21)37-13-12-36-27/h1-9,14-17H,10-13,18H2,(H,34,35)
• InChIKey: NBYXRWIROYFVRJ-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 98.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.53
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[6-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-2-pyridinyl]-3-oxo-1,4-benzoxazin-4-yl]propanoic acid?

The IUPAC name of 3-[6-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-2-pyridinyl]-3-oxo-1,4-benzoxazin-4-yl]propanoic acid (CID 44725030) is 3-[6-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-2-pyridinyl]-3-oxo-1,4-benzoxazin-4-yl]propanoic acid.

What is the SMILES notation for 3-[6-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-2-pyridinyl]-3-oxo-1,4-benzoxazin-4-yl]propanoic acid?

The canonical SMILES for 3-[6-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-2-pyridinyl]-3-oxo-1,4-benzoxazin-4-yl]propanoic acid is O=C(O)CCN1C(=O)COc2ccc(-c3cc(-c4ccccc4)cc(-c4ccc5c(c4)OCCO5)n3)cc21.

What is the InChIKey of 3-[6-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-2-pyridinyl]-3-oxo-1,4-benzoxazin-4-yl]propanoic acid?

The InChIKey is NBYXRWIROYFVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N2O6/c33-29-18-38-26-8-6-20(16-25(26)32(29)11-10-30(34)35)23-14-22(19-4-2-1-3-5-19)15-24(31-23)21-7-9-27-28(17-21)37-13-12-36-27/h1-9,14-17H,10-13,18H2,(H,34,35).

What are the key properties of 3-[6-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-2-pyridinyl]-3-oxo-1,4-benzoxazin-4-yl]propanoic acid?

3-[6-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-2-pyridinyl]-3-oxo-1,4-benzoxazin-4-yl]propanoic acid has a molecular weight of 508.53 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-2-pyridinyl]-3-oxo-1,4-benzoxazin-4-yl]propanoic acid is sourced from PubChem (CID 44725030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).