2-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]iminomethyl]-4-[[4-hydroxy-3-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]iminomethyl]-5-methylphenyl]methyl]-6-methylphenol

C45H42N2O4 — CID 136688364

About 2-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]iminomethyl]-4-[[4-hydroxy-3-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]iminomethyl]-5-methylphenyl]methyl]-6-methylphenol

2-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]iminomethyl]-4-[[4-hydroxy-3-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]iminomethyl]-5-methylphenyl]methyl]-6-methylphenol (PubChem CID 136688364) has the molecular formula C45H42N2O4 and a molecular weight of 674.84 g/mol. Its IUPAC name is 2-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]iminomethyl]-4-[[4-hydroxy-3-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]iminomethyl]-5-methylphenyl]methyl]-6-methylphenol.

Molecular Properties

• Compound Name: 2-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]iminomethyl]-4-[[4-hydroxy-3-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]iminomethyl]-5-methylphenyl]methyl]-6-methylphenol
• PubChem CID: 136688364
• Molecular Formula: C45H42N2O4
• Molecular Weight: 674.84 g/mol
• Exact Mass: 674.31
• IUPAC Name: 2-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]iminomethyl]-4-[[4-hydroxy-3-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]iminomethyl]-5-methylphenyl]methyl]-6-methylphenol
• SMILES: Cc1cc(Cc2cc(C)c(O)c(/C=N/[C@@H](c3ccccc3)[C@H](O)c3ccccc3)c2)cc(/C=N/[C@@H](c2ccccc2)[C@H](O)c2ccccc2)c1O
• InChI: InChI=1S/C45H42N2O4/c1-30-23-32(26-38(42(30)48)28-46-40(34-15-7-3-8-16-34)44(50)36-19-11-5-12-20-36)25-33-24-31(2)43(49)39(27-33)29-47-41(35-17-9-4-10-18-35)45(51)37-21-13-6-14-22-37/h3-24,26-29,40-41,44-45,48-51H,25H2,1-2H3/b46-28+,47-29+/t40-,41-,44+,45+/m0/s1
• InChIKey: ZSXNAQSKINEWQQ-ONFPGRMESA-N
• XLogP: 9.09
• TPSA: 105.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.84
LogP ≤ 5	9.09
H-Bond Donors ≤ 5	4
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-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]iminomethyl]-4-[[4-hydroxy-3-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]iminomethyl]-5-methylphenyl]methyl]-6-methylphenol?

The IUPAC name of 2-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]iminomethyl]-4-[[4-hydroxy-3-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]iminomethyl]-5-methylphenyl]methyl]-6-methylphenol (CID 136688364) is 2-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]iminomethyl]-4-[[4-hydroxy-3-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]iminomethyl]-5-methylphenyl]methyl]-6-methylphenol.

What is the SMILES notation for 2-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]iminomethyl]-4-[[4-hydroxy-3-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]iminomethyl]-5-methylphenyl]methyl]-6-methylphenol?

The canonical SMILES for 2-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]iminomethyl]-4-[[4-hydroxy-3-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]iminomethyl]-5-methylphenyl]methyl]-6-methylphenol is Cc1cc(Cc2cc(C)c(O)c(/C=N/[C@@H](c3ccccc3)[C@H](O)c3ccccc3)c2)cc(/C=N/[C@@H](c2ccccc2)[C@H](O)c2ccccc2)c1O.

What is the InChIKey of 2-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]iminomethyl]-4-[[4-hydroxy-3-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]iminomethyl]-5-methylphenyl]methyl]-6-methylphenol?

The InChIKey is ZSXNAQSKINEWQQ-ONFPGRMESA-N. The full InChI is InChI=1S/C45H42N2O4/c1-30-23-32(26-38(42(30)48)28-46-40(34-15-7-3-8-16-34)44(50)36-19-11-5-12-20-36)25-33-24-31(2)43(49)39(27-33)29-47-41(35-17-9-4-10-18-35)45(51)37-21-13-6-14-22-37/h3-24,26-29,40-41,44-45,48-51H,25H2,1-2H3/b46-28+,47-29+/t40-,41-,44+,45+/m0/s1.

What are the key properties of 2-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]iminomethyl]-4-[[4-hydroxy-3-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]iminomethyl]-5-methylphenyl]methyl]-6-methylphenol?

2-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]iminomethyl]-4-[[4-hydroxy-3-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]iminomethyl]-5-methylphenyl]methyl]-6-methylphenol has a molecular weight of 674.84 g/mol, XLogP of 9.09, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]iminomethyl]-4-[[4-hydroxy-3-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]iminomethyl]-5-methylphenyl]methyl]-6-methylphenol is sourced from PubChem (CID 136688364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).