2-[[1-[2-[(2-hydroxy-3-methoxyphenyl)methylideneamino]naphthalen-1-yl]naphthalen-2-yl]iminomethyl]-6-methoxyphenol

C36H28N2O4 — CID 135858781

About 2-[[1-[2-[(2-hydroxy-3-methoxyphenyl)methylideneamino]naphthalen-1-yl]naphthalen-2-yl]iminomethyl]-6-methoxyphenol

2-[[1-[2-[(2-hydroxy-3-methoxyphenyl)methylideneamino]naphthalen-1-yl]naphthalen-2-yl]iminomethyl]-6-methoxyphenol (PubChem CID 135858781) has the molecular formula C36H28N2O4 and a molecular weight of 552.63 g/mol. Its IUPAC name is 2-[[1-[2-[(2-hydroxy-3-methoxyphenyl)methylideneamino]naphthalen-1-yl]naphthalen-2-yl]iminomethyl]-6-methoxyphenol.

Molecular Properties

• Compound Name: 2-[[1-[2-[(2-hydroxy-3-methoxyphenyl)methylideneamino]naphthalen-1-yl]naphthalen-2-yl]iminomethyl]-6-methoxyphenol
• PubChem CID: 135858781
• Molecular Formula: C36H28N2O4
• Molecular Weight: 552.63 g/mol
• Exact Mass: 552.20
• IUPAC Name: 2-[[1-[2-[(2-hydroxy-3-methoxyphenyl)methylideneamino]naphthalen-1-yl]naphthalen-2-yl]iminomethyl]-6-methoxyphenol
• SMILES: COc1cccc(/C=N/c2ccc3ccccc3c2-c2c(/N=C/c3cccc(OC)c3O)ccc3ccccc23)c1O
• InChI: InChI=1S/C36H28N2O4/c1-41-31-15-7-11-25(35(31)39)21-37-29-19-17-23-9-3-5-13-27(23)33(29)34-28-14-6-4-10-24(28)18-20-30(34)38-22-26-12-8-16-32(42-2)36(26)40/h3-22,39-40H,1-2H3/b37-21+,38-22+
• InChIKey: FPZSQGTZPLWEGQ-DITNJDIQSA-N
• XLogP: 8.59
• TPSA: 83.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.63
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-[(2-hydroxy-3-methoxyphenyl)methylideneamino]naphthalen-1-yl]naphthalen-2-yl]iminomethyl]-6-methoxyphenol?

The IUPAC name of 2-[[1-[2-[(2-hydroxy-3-methoxyphenyl)methylideneamino]naphthalen-1-yl]naphthalen-2-yl]iminomethyl]-6-methoxyphenol (CID 135858781) is 2-[[1-[2-[(2-hydroxy-3-methoxyphenyl)methylideneamino]naphthalen-1-yl]naphthalen-2-yl]iminomethyl]-6-methoxyphenol.

What is the SMILES notation for 2-[[1-[2-[(2-hydroxy-3-methoxyphenyl)methylideneamino]naphthalen-1-yl]naphthalen-2-yl]iminomethyl]-6-methoxyphenol?

The canonical SMILES for 2-[[1-[2-[(2-hydroxy-3-methoxyphenyl)methylideneamino]naphthalen-1-yl]naphthalen-2-yl]iminomethyl]-6-methoxyphenol is COc1cccc(/C=N/c2ccc3ccccc3c2-c2c(/N=C/c3cccc(OC)c3O)ccc3ccccc23)c1O.

What is the InChIKey of 2-[[1-[2-[(2-hydroxy-3-methoxyphenyl)methylideneamino]naphthalen-1-yl]naphthalen-2-yl]iminomethyl]-6-methoxyphenol?

The InChIKey is FPZSQGTZPLWEGQ-DITNJDIQSA-N. The full InChI is InChI=1S/C36H28N2O4/c1-41-31-15-7-11-25(35(31)39)21-37-29-19-17-23-9-3-5-13-27(23)33(29)34-28-14-6-4-10-24(28)18-20-30(34)38-22-26-12-8-16-32(42-2)36(26)40/h3-22,39-40H,1-2H3/b37-21+,38-22+.

What are the key properties of 2-[[1-[2-[(2-hydroxy-3-methoxyphenyl)methylideneamino]naphthalen-1-yl]naphthalen-2-yl]iminomethyl]-6-methoxyphenol?

2-[[1-[2-[(2-hydroxy-3-methoxyphenyl)methylideneamino]naphthalen-1-yl]naphthalen-2-yl]iminomethyl]-6-methoxyphenol has a molecular weight of 552.63 g/mol, XLogP of 8.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[2-[(2-hydroxy-3-methoxyphenyl)methylideneamino]naphthalen-1-yl]naphthalen-2-yl]iminomethyl]-6-methoxyphenol is sourced from PubChem (CID 135858781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).