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

IUPAC1-[3-(furan-2-yl)-2-methoxyphenyl]-N-phenylmethanimine;3-phenyl-8-(1H-pyrrol-2-yl)-2H-1,3-benzoxazin-3-ium
SMILESC1=[N+](c2ccccc2)COc2c1cccc2-c1ccc[nH]1.COc1c(/C=N/c2ccccc2)cccc1-c1ccco1
InChIInChI=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+
InChIKeyTVMJDNBWEGEPET-RMKAVPEJSA-N
MW552.65 g/mol
LogP8.50
Rot. Bonds6

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 Name1-[3-(furan-2-yl)-2-methoxyphenyl]-N-phenylmethanimine;3-phenyl-8-(1H-pyrrol-2-yl)-2H-1,3-benzoxazin-3-ium
PubChem CID91411811
Molecular FormulaC36H30N3O3+
Molecular Weight552.65 g/mol
Exact Mass552.23
IUPAC Name1-[3-(furan-2-yl)-2-methoxyphenyl]-N-phenylmethanimine;3-phenyl-8-(1H-pyrrol-2-yl)-2H-1,3-benzoxazin-3-ium
SMILESC1=[N+](c2ccccc2)COc2c1cccc2-c1ccc[nH]1.COc1c(/C=N/c2ccccc2)cccc1-c1ccco1
InChIInChI=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+
InChIKeyTVMJDNBWEGEPET-RMKAVPEJSA-N
XLogP8.50
TPSA62.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.65
LogP ≤ 58.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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).