methyl (5E)-8-[4-(2-butoxyethoxy)phenyl]-1-[[(2R)-1,4-dioxan-2-yl]methyl]-3,4-dihydro-2H-1-benzazocine-5-carboxylate

C30H39NO6 — CID 168797443

About methyl (5E)-8-[4-(2-butoxyethoxy)phenyl]-1-[[(2R)-1,4-dioxan-2-yl]methyl]-3,4-dihydro-2H-1-benzazocine-5-carboxylate

methyl (5E)-8-[4-(2-butoxyethoxy)phenyl]-1-[[(2R)-1,4-dioxan-2-yl]methyl]-3,4-dihydro-2H-1-benzazocine-5-carboxylate (PubChem CID 168797443) has the molecular formula C30H39NO6 and a molecular weight of 509.64 g/mol. Its IUPAC name is methyl (5E)-8-[4-(2-butoxyethoxy)phenyl]-1-[[(2R)-1,4-dioxan-2-yl]methyl]-3,4-dihydro-2H-1-benzazocine-5-carboxylate.

Molecular Properties

• Compound Name: methyl (5E)-8-[4-(2-butoxyethoxy)phenyl]-1-[[(2R)-1,4-dioxan-2-yl]methyl]-3,4-dihydro-2H-1-benzazocine-5-carboxylate
• PubChem CID: 168797443
• Molecular Formula: C30H39NO6
• Molecular Weight: 509.64 g/mol
• Exact Mass: 509.28
• IUPAC Name: methyl (5E)-8-[4-(2-butoxyethoxy)phenyl]-1-[[(2R)-1,4-dioxan-2-yl]methyl]-3,4-dihydro-2H-1-benzazocine-5-carboxylate
• SMILES: CCCCOCCOc1ccc(-c2ccc3c(c2)/C=C(/C(=O)OC)CCCN3C[C@@H]2COCCO2)cc1
• InChI: InChI=1S/C30H39NO6/c1-3-4-14-34-15-17-36-27-10-7-23(8-11-27)24-9-12-29-26(19-24)20-25(30(32)33-2)6-5-13-31(29)21-28-22-35-16-18-37-28/h7-12,19-20,28H,3-6,13-18,21-22H2,1-2H3/b25-20+/t28-/m1/s1
• InChIKey: LHBIWIAMLGMGPL-BCBAPRRZSA-N
• XLogP: 5.12
• TPSA: 66.46 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.64
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (5E)-8-[4-(2-butoxyethoxy)phenyl]-1-[[(2R)-1,4-dioxan-2-yl]methyl]-3,4-dihydro-2H-1-benzazocine-5-carboxylate?

The IUPAC name of methyl (5E)-8-[4-(2-butoxyethoxy)phenyl]-1-[[(2R)-1,4-dioxan-2-yl]methyl]-3,4-dihydro-2H-1-benzazocine-5-carboxylate (CID 168797443) is methyl (5E)-8-[4-(2-butoxyethoxy)phenyl]-1-[[(2R)-1,4-dioxan-2-yl]methyl]-3,4-dihydro-2H-1-benzazocine-5-carboxylate.

What is the SMILES notation for methyl (5E)-8-[4-(2-butoxyethoxy)phenyl]-1-[[(2R)-1,4-dioxan-2-yl]methyl]-3,4-dihydro-2H-1-benzazocine-5-carboxylate?

The canonical SMILES for methyl (5E)-8-[4-(2-butoxyethoxy)phenyl]-1-[[(2R)-1,4-dioxan-2-yl]methyl]-3,4-dihydro-2H-1-benzazocine-5-carboxylate is CCCCOCCOc1ccc(-c2ccc3c(c2)/C=C(/C(=O)OC)CCCN3C[C@@H]2COCCO2)cc1.

What is the InChIKey of methyl (5E)-8-[4-(2-butoxyethoxy)phenyl]-1-[[(2R)-1,4-dioxan-2-yl]methyl]-3,4-dihydro-2H-1-benzazocine-5-carboxylate?

The InChIKey is LHBIWIAMLGMGPL-BCBAPRRZSA-N. The full InChI is InChI=1S/C30H39NO6/c1-3-4-14-34-15-17-36-27-10-7-23(8-11-27)24-9-12-29-26(19-24)20-25(30(32)33-2)6-5-13-31(29)21-28-22-35-16-18-37-28/h7-12,19-20,28H,3-6,13-18,21-22H2,1-2H3/b25-20+/t28-/m1/s1.

What are the key properties of methyl (5E)-8-[4-(2-butoxyethoxy)phenyl]-1-[[(2R)-1,4-dioxan-2-yl]methyl]-3,4-dihydro-2H-1-benzazocine-5-carboxylate?

methyl (5E)-8-[4-(2-butoxyethoxy)phenyl]-1-[[(2R)-1,4-dioxan-2-yl]methyl]-3,4-dihydro-2H-1-benzazocine-5-carboxylate has a molecular weight of 509.64 g/mol, XLogP of 5.12, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5E)-8-[4-(2-butoxyethoxy)phenyl]-1-[[(2R)-1,4-dioxan-2-yl]methyl]-3,4-dihydro-2H-1-benzazocine-5-carboxylate is sourced from PubChem (CID 168797443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).