Methyl (3R,4R)-4-(benzhydrylideneamino)-2-methylidene-3-(2-methylphenyl)-4-phenylbutanoate

C₃₂H₂₉NO₂ — CID 155931631

About Methyl (3R,4R)-4-(benzhydrylideneamino)-2-methylidene-3-(2-methylphenyl)-4-phenylbutanoate

Methyl (3R,4R)-4-(benzhydrylideneamino)-2-methylidene-3-(2-methylphenyl)-4-phenylbutanoate (PubChem CID 155931631) has the molecular formula C₃₂H₂₉NO₂ and a molecular weight of 459.59 g/mol. Its IUPAC name is methyl (3R,4R)-4-(benzhydrylideneamino)-2-methylidene-3-(2-methylphenyl)-4-phenylbutanoate.

Molecular Properties

• Compound Name: Methyl (3R,4R)-4-(benzhydrylideneamino)-2-methylidene-3-(2-methylphenyl)-4-phenylbutanoate
• PubChem CID: 155931631
• Molecular Formula: C₃₂H₂₉NO₂
• Molecular Weight: 459.59 g/mol
• Exact Mass: 459.22
• IUPAC Name: methyl (3R,4R)-4-(benzhydrylideneamino)-2-methylidene-3-(2-methylphenyl)-4-phenylbutanoate
• SMILES: C=C(C(=O)OC)[C@@H](c1ccccc1C)[C@@H](N=C(c1ccccc1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C32H29NO2/c1-23-15-13-14-22-28(23)29(24(2)32(34)35-3)31(27-20-11-6-12-21-27)33-30(25-16-7-4-8-17-25)26-18-9-5-10-19-26/h4-22,29,31H,2H2,1,3H3/t29-,31-/m0/s1
• InChIKey: FHCIINWKANCOLK-SMCANUKXSA-N
• XLogP: 7.09
• TPSA: 38.66 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.59
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Methyl (3R,4R)-4-(benzhydrylideneamino)-2-methylidene-3-(2-methylphenyl)-4-phenylbutanoate?

The IUPAC name of Methyl (3R,4R)-4-(benzhydrylideneamino)-2-methylidene-3-(2-methylphenyl)-4-phenylbutanoate (CID 155931631) is methyl (3R,4R)-4-(benzhydrylideneamino)-2-methylidene-3-(2-methylphenyl)-4-phenylbutanoate.

What is the SMILES notation for Methyl (3R,4R)-4-(benzhydrylideneamino)-2-methylidene-3-(2-methylphenyl)-4-phenylbutanoate?

The canonical SMILES for Methyl (3R,4R)-4-(benzhydrylideneamino)-2-methylidene-3-(2-methylphenyl)-4-phenylbutanoate is C=C(C(=O)OC)[C@@H](c1ccccc1C)[C@@H](N=C(c1ccccc1)c1ccccc1)c1ccccc1.

What is the InChIKey of Methyl (3R,4R)-4-(benzhydrylideneamino)-2-methylidene-3-(2-methylphenyl)-4-phenylbutanoate?

The InChIKey is FHCIINWKANCOLK-SMCANUKXSA-N. The full InChI is InChI=1S/C32H29NO2/c1-23-15-13-14-22-28(23)29(24(2)32(34)35-3)31(27-20-11-6-12-21-27)33-30(25-16-7-4-8-17-25)26-18-9-5-10-19-26/h4-22,29,31H,2H2,1,3H3/t29-,31-/m0/s1.

What are the key properties of Methyl (3R,4R)-4-(benzhydrylideneamino)-2-methylidene-3-(2-methylphenyl)-4-phenylbutanoate?

Methyl (3R,4R)-4-(benzhydrylideneamino)-2-methylidene-3-(2-methylphenyl)-4-phenylbutanoate has a molecular weight of 459.59 g/mol, XLogP of 7.09, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl (3R,4R)-4-(benzhydrylideneamino)-2-methylidene-3-(2-methylphenyl)-4-phenylbutanoate is sourced from PubChem (CID 155931631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155931631 — identifiers, structure, computed properties (public domain)

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