1-[3-(furan-2-yl)-2-methoxyphenyl]-N-phenylmethanimine;3-phenyl-8-(1H-pyrrol-2-yl)-2H-1,3-benzoxazin-3-ium

C₃₆H₃₀N₃O₃+ — CID 91411811

About 1-[3-(furan-2-yl)-2-methoxyphenyl]-N-phenylmethanimine;3-phenyl-8-(1H-pyrrol-2-yl)-2H-1,3-benzoxazin-3-ium

1-[3-(furan-2-yl)-2-methoxyphenyl]-N-phenylmethanimine;3-phenyl-8-(1H-pyrrol-2-yl)-2H-1,3-benzoxazin-3-ium (PubChem CID 91411811) has the molecular formula C₃₆H₃₀N₃O₃+ and a molecular weight of 552.65 g/mol. Its IUPAC name is 1-[3-(furan-2-yl)-2-methoxyphenyl]-N-phenylmethanimine;3-phenyl-8-(1H-pyrrol-2-yl)-2H-1,3-benzoxazin-3-ium.

Molecular Properties

• Compound Name: 1-[3-(furan-2-yl)-2-methoxyphenyl]-N-phenylmethanimine;3-phenyl-8-(1H-pyrrol-2-yl)-2H-1,3-benzoxazin-3-ium
• PubChem CID: 91411811
• Molecular Formula: C₃₆H₃₀N₃O₃+
• Molecular Weight: 552.65 g/mol
• Exact Mass: 552.23
• IUPAC Name: 1-[3-(furan-2-yl)-2-methoxyphenyl]-N-phenylmethanimine;3-phenyl-8-(1H-pyrrol-2-yl)-2H-1,3-benzoxazin-3-ium
• SMILES: C1=[N+](c2ccccc2)COc2c1cccc2-c1ccc[nH]1.COc1c(/C=N/c2ccccc2)cccc1-c1ccco1
• InChI: InChI=1S/C18H15N2O.C18H15NO2/c1-2-7-15(8-3-1)20-12-14-6-4-9-16(18(14)21-13-20)17-10-5-11-19-17;1-20-18-14(13-19-15-8-3-2-4-9-15)7-5-10-16(18)17-11-6-12-21-17/h1-12,19H,13H2;2-13H,1H3/q+1;/b;19-13+
• InChIKey: TVMJDNBWEGEPET-RMKAVPEJSA-N
• XLogP: 8.50
• TPSA: 62.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.65
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-(furan-2-yl)-2-methoxyphenyl]-N-phenylmethanimine;3-phenyl-8-(1H-pyrrol-2-yl)-2H-1,3-benzoxazin-3-ium?

The IUPAC name of 1-[3-(furan-2-yl)-2-methoxyphenyl]-N-phenylmethanimine;3-phenyl-8-(1H-pyrrol-2-yl)-2H-1,3-benzoxazin-3-ium (CID 91411811) is 1-[3-(furan-2-yl)-2-methoxyphenyl]-N-phenylmethanimine;3-phenyl-8-(1H-pyrrol-2-yl)-2H-1,3-benzoxazin-3-ium.

What is the SMILES notation for 1-[3-(furan-2-yl)-2-methoxyphenyl]-N-phenylmethanimine;3-phenyl-8-(1H-pyrrol-2-yl)-2H-1,3-benzoxazin-3-ium?

The canonical SMILES for 1-[3-(furan-2-yl)-2-methoxyphenyl]-N-phenylmethanimine;3-phenyl-8-(1H-pyrrol-2-yl)-2H-1,3-benzoxazin-3-ium is C1=[N+](c2ccccc2)COc2c1cccc2-c1ccc[nH]1.COc1c(/C=N/c2ccccc2)cccc1-c1ccco1.

What is the InChIKey of 1-[3-(furan-2-yl)-2-methoxyphenyl]-N-phenylmethanimine;3-phenyl-8-(1H-pyrrol-2-yl)-2H-1,3-benzoxazin-3-ium?

The InChIKey is TVMJDNBWEGEPET-RMKAVPEJSA-N. The full InChI is InChI=1S/C18H15N2O.C18H15NO2/c1-2-7-15(8-3-1)20-12-14-6-4-9-16(18(14)21-13-20)17-10-5-11-19-17;1-20-18-14(13-19-15-8-3-2-4-9-15)7-5-10-16(18)17-11-6-12-21-17/h1-12,19H,13H2;2-13H,1H3/q+1;/b;19-13+.

What are the key properties of 1-[3-(furan-2-yl)-2-methoxyphenyl]-N-phenylmethanimine;3-phenyl-8-(1H-pyrrol-2-yl)-2H-1,3-benzoxazin-3-ium?

1-[3-(furan-2-yl)-2-methoxyphenyl]-N-phenylmethanimine;3-phenyl-8-(1H-pyrrol-2-yl)-2H-1,3-benzoxazin-3-ium has a molecular weight of 552.65 g/mol, XLogP of 8.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(furan-2-yl)-2-methoxyphenyl]-N-phenylmethanimine;3-phenyl-8-(1H-pyrrol-2-yl)-2H-1,3-benzoxazin-3-ium is sourced from PubChem (CID 91411811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 91411811 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.