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

C₃₁H₂₆ClNO₂ — CID 155931632

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

Methyl (3R,4R)-4-(benzhydrylideneamino)-3-(3-chlorophenyl)-2-methylidene-4-phenylbutanoate (PubChem CID 155931632) has the molecular formula C₃₁H₂₆ClNO₂ and a molecular weight of 480.01 g/mol. Its IUPAC name is methyl (3R,4R)-4-(benzhydrylideneamino)-3-(3-chlorophenyl)-2-methylidene-4-phenylbutanoate.

Molecular Properties

• Compound Name: Methyl (3R,4R)-4-(benzhydrylideneamino)-3-(3-chlorophenyl)-2-methylidene-4-phenylbutanoate
• PubChem CID: 155931632
• Molecular Formula: C₃₁H₂₆ClNO₂
• Molecular Weight: 480.01 g/mol
• Exact Mass: 479.17
• IUPAC Name: methyl (3R,4R)-4-(benzhydrylideneamino)-3-(3-chlorophenyl)-2-methylidene-4-phenylbutanoate
• SMILES: C=C(C(=O)OC)[C@@H](c1cccc(Cl)c1)[C@@H](N=C(c1ccccc1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C31H26ClNO2/c1-22(31(34)35-2)28(26-19-12-20-27(32)21-26)30(25-17-10-5-11-18-25)33-29(23-13-6-3-7-14-23)24-15-8-4-9-16-24/h3-21,28,30H,1H2,2H3/t28-,30-/m0/s1
• InChIKey: SYYMADWCTUXHFV-JDXGNMNLSA-N
• XLogP: 7.43
• 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	480.01
LogP ≤ 5	7.43
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)-3-(3-chlorophenyl)-2-methylidene-4-phenylbutanoate?

The IUPAC name of Methyl (3R,4R)-4-(benzhydrylideneamino)-3-(3-chlorophenyl)-2-methylidene-4-phenylbutanoate (CID 155931632) is methyl (3R,4R)-4-(benzhydrylideneamino)-3-(3-chlorophenyl)-2-methylidene-4-phenylbutanoate.

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

The canonical SMILES for Methyl (3R,4R)-4-(benzhydrylideneamino)-3-(3-chlorophenyl)-2-methylidene-4-phenylbutanoate is C=C(C(=O)OC)[C@@H](c1cccc(Cl)c1)[C@@H](N=C(c1ccccc1)c1ccccc1)c1ccccc1.

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

The InChIKey is SYYMADWCTUXHFV-JDXGNMNLSA-N. The full InChI is InChI=1S/C31H26ClNO2/c1-22(31(34)35-2)28(26-19-12-20-27(32)21-26)30(25-17-10-5-11-18-25)33-29(23-13-6-3-7-14-23)24-15-8-4-9-16-24/h3-21,28,30H,1H2,2H3/t28-,30-/m0/s1.

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

Methyl (3R,4R)-4-(benzhydrylideneamino)-3-(3-chlorophenyl)-2-methylidene-4-phenylbutanoate has a molecular weight of 480.01 g/mol, XLogP of 7.43, 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)-3-(3-chlorophenyl)-2-methylidene-4-phenylbutanoate is sourced from PubChem (CID 155931632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155931632 — identifiers, structure, computed properties (public domain)

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