methyl (6Z)-9-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-2,3,4,5-tetrahydro-1-benzazonine-6-carboxylate

C30H41NO4 — CID 68649754

About methyl (6Z)-9-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-2,3,4,5-tetrahydro-1-benzazonine-6-carboxylate

methyl (6Z)-9-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-2,3,4,5-tetrahydro-1-benzazonine-6-carboxylate (PubChem CID 68649754) has the molecular formula C30H41NO4 and a molecular weight of 479.66 g/mol. Its IUPAC name is methyl (6Z)-9-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-2,3,4,5-tetrahydro-1-benzazonine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (6Z)-9-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-2,3,4,5-tetrahydro-1-benzazonine-6-carboxylate
• PubChem CID: 68649754
• Molecular Formula: C30H41NO4
• Molecular Weight: 479.66 g/mol
• Exact Mass: 479.30
• IUPAC Name: methyl (6Z)-9-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-2,3,4,5-tetrahydro-1-benzazonine-6-carboxylate
• SMILES: CCCCOCCOc1ccc(-c2ccc3c(c2)/C=C(\C(=O)OC)CCCCN3CC(C)C)cc1
• InChI: InChI=1S/C30H41NO4/c1-5-6-17-34-18-19-35-28-13-10-24(11-14-28)25-12-15-29-27(20-25)21-26(30(32)33-4)9-7-8-16-31(29)22-23(2)3/h10-15,20-21,23H,5-9,16-19,22H2,1-4H3/b26-21-
• InChIKey: VIOYWUHLRGWDII-QLYXXIJNSA-N
• XLogP: 6.75
• TPSA: 48.00 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.66
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (6Z)-9-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-2,3,4,5-tetrahydro-1-benzazonine-6-carboxylate?

The IUPAC name of methyl (6Z)-9-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-2,3,4,5-tetrahydro-1-benzazonine-6-carboxylate (CID 68649754) is methyl (6Z)-9-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-2,3,4,5-tetrahydro-1-benzazonine-6-carboxylate.

What is the SMILES notation for methyl (6Z)-9-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-2,3,4,5-tetrahydro-1-benzazonine-6-carboxylate?

The canonical SMILES for methyl (6Z)-9-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-2,3,4,5-tetrahydro-1-benzazonine-6-carboxylate is CCCCOCCOc1ccc(-c2ccc3c(c2)/C=C(\C(=O)OC)CCCCN3CC(C)C)cc1.

What is the InChIKey of methyl (6Z)-9-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-2,3,4,5-tetrahydro-1-benzazonine-6-carboxylate?

The InChIKey is VIOYWUHLRGWDII-QLYXXIJNSA-N. The full InChI is InChI=1S/C30H41NO4/c1-5-6-17-34-18-19-35-28-13-10-24(11-14-28)25-12-15-29-27(20-25)21-26(30(32)33-4)9-7-8-16-31(29)22-23(2)3/h10-15,20-21,23H,5-9,16-19,22H2,1-4H3/b26-21-.

What are the key properties of methyl (6Z)-9-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-2,3,4,5-tetrahydro-1-benzazonine-6-carboxylate?

methyl (6Z)-9-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-2,3,4,5-tetrahydro-1-benzazonine-6-carboxylate has a molecular weight of 479.66 g/mol, XLogP of 6.75, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (6Z)-9-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-2,3,4,5-tetrahydro-1-benzazonine-6-carboxylate is sourced from PubChem (CID 68649754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).