[(1R,2S,5R)-5-methyl-2-(2-naphthalen-2-ylpropan-2-yl)cyclohexyl] (Z)-2-benzamidobut-2-enoate

C31H35NO3 — CID 10624170

About [(1R,2S,5R)-5-methyl-2-(2-naphthalen-2-ylpropan-2-yl)cyclohexyl] (Z)-2-benzamidobut-2-enoate

[(1R,2S,5R)-5-methyl-2-(2-naphthalen-2-ylpropan-2-yl)cyclohexyl] (Z)-2-benzamidobut-2-enoate (PubChem CID 10624170) has the molecular formula C31H35NO3 and a molecular weight of 469.63 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-(2-naphthalen-2-ylpropan-2-yl)cyclohexyl] (Z)-2-benzamidobut-2-enoate.

Molecular Properties

• Compound Name: [(1R,2S,5R)-5-methyl-2-(2-naphthalen-2-ylpropan-2-yl)cyclohexyl] (Z)-2-benzamidobut-2-enoate
• PubChem CID: 10624170
• Molecular Formula: C31H35NO3
• Molecular Weight: 469.63 g/mol
• Exact Mass: 469.26
• IUPAC Name: [(1R,2S,5R)-5-methyl-2-(2-naphthalen-2-ylpropan-2-yl)cyclohexyl] (Z)-2-benzamidobut-2-enoate
• SMILES: C/C=C(\NC(=O)c1ccccc1)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)(C)c1ccc2ccccc2c1
• InChI: InChI=1S/C31H35NO3/c1-5-27(32-29(33)23-12-7-6-8-13-23)30(34)35-28-19-21(2)15-18-26(28)31(3,4)25-17-16-22-11-9-10-14-24(22)20-25/h5-14,16-17,20-21,26,28H,15,18-19H2,1-4H3,(H,32,33)/b27-5-/t21-,26-,28-/m1/s1
• InChIKey: GXKAFJGLKPWXML-ZJONZOBMSA-N
• XLogP: 6.80
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.63
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-(2-naphthalen-2-ylpropan-2-yl)cyclohexyl] (Z)-2-benzamidobut-2-enoate?

The IUPAC name of [(1R,2S,5R)-5-methyl-2-(2-naphthalen-2-ylpropan-2-yl)cyclohexyl] (Z)-2-benzamidobut-2-enoate (CID 10624170) is [(1R,2S,5R)-5-methyl-2-(2-naphthalen-2-ylpropan-2-yl)cyclohexyl] (Z)-2-benzamidobut-2-enoate.

What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-(2-naphthalen-2-ylpropan-2-yl)cyclohexyl] (Z)-2-benzamidobut-2-enoate?

The canonical SMILES for [(1R,2S,5R)-5-methyl-2-(2-naphthalen-2-ylpropan-2-yl)cyclohexyl] (Z)-2-benzamidobut-2-enoate is C/C=C(\NC(=O)c1ccccc1)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)(C)c1ccc2ccccc2c1.

What is the InChIKey of [(1R,2S,5R)-5-methyl-2-(2-naphthalen-2-ylpropan-2-yl)cyclohexyl] (Z)-2-benzamidobut-2-enoate?

The InChIKey is GXKAFJGLKPWXML-ZJONZOBMSA-N. The full InChI is InChI=1S/C31H35NO3/c1-5-27(32-29(33)23-12-7-6-8-13-23)30(34)35-28-19-21(2)15-18-26(28)31(3,4)25-17-16-22-11-9-10-14-24(22)20-25/h5-14,16-17,20-21,26,28H,15,18-19H2,1-4H3,(H,32,33)/b27-5-/t21-,26-,28-/m1/s1.

What are the key properties of [(1R,2S,5R)-5-methyl-2-(2-naphthalen-2-ylpropan-2-yl)cyclohexyl] (Z)-2-benzamidobut-2-enoate?

[(1R,2S,5R)-5-methyl-2-(2-naphthalen-2-ylpropan-2-yl)cyclohexyl] (Z)-2-benzamidobut-2-enoate has a molecular weight of 469.63 g/mol, XLogP of 6.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,5R)-5-methyl-2-(2-naphthalen-2-ylpropan-2-yl)cyclohexyl] (Z)-2-benzamidobut-2-enoate is sourced from PubChem (CID 10624170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).