tert-butyl 3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]-4-[4-(4-phenylbut-3-enoxy)phenyl]piperidine-1-carboxylate

C39H45NO6 — CID 54164264

About tert-butyl 3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]-4-[4-(4-phenylbut-3-enoxy)phenyl]piperidine-1-carboxylate

tert-butyl 3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]-4-[4-(4-phenylbut-3-enoxy)phenyl]piperidine-1-carboxylate (PubChem CID 54164264) has the molecular formula C39H45NO6 and a molecular weight of 623.79 g/mol. Its IUPAC name is tert-butyl 3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]-4-[4-(4-phenylbut-3-enoxy)phenyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]-4-[4-(4-phenylbut-3-enoxy)phenyl]piperidine-1-carboxylate
• PubChem CID: 54164264
• Molecular Formula: C39H45NO6
• Molecular Weight: 623.79 g/mol
• Exact Mass: 623.32
• IUPAC Name: tert-butyl 3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]-4-[4-(4-phenylbut-3-enoxy)phenyl]piperidine-1-carboxylate
• SMILES: COc1cc(COC2CN(C(=O)OC(C)(C)C)CCC2c2ccc(OCCC=Cc3ccccc3)cc2)c(OC)c2ccccc12
• InChI: InChI=1S/C39H45NO6/c1-39(2,3)46-38(41)40-23-22-32(29-18-20-31(21-19-29)44-24-12-11-15-28-13-7-6-8-14-28)36(26-40)45-27-30-25-35(42-4)33-16-9-10-17-34(33)37(30)43-5/h6-11,13-21,25,32,36H,12,22-24,26-27H2,1-5H3
• InChIKey: OQNXOGWPACFHKI-UHFFFAOYSA-N
• XLogP: 8.65
• TPSA: 66.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.79
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]-4-[4-(4-phenylbut-3-enoxy)phenyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]-4-[4-(4-phenylbut-3-enoxy)phenyl]piperidine-1-carboxylate (CID 54164264) is tert-butyl 3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]-4-[4-(4-phenylbut-3-enoxy)phenyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]-4-[4-(4-phenylbut-3-enoxy)phenyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]-4-[4-(4-phenylbut-3-enoxy)phenyl]piperidine-1-carboxylate is COc1cc(COC2CN(C(=O)OC(C)(C)C)CCC2c2ccc(OCCC=Cc3ccccc3)cc2)c(OC)c2ccccc12.

What is the InChIKey of tert-butyl 3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]-4-[4-(4-phenylbut-3-enoxy)phenyl]piperidine-1-carboxylate?

The InChIKey is OQNXOGWPACFHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45NO6/c1-39(2,3)46-38(41)40-23-22-32(29-18-20-31(21-19-29)44-24-12-11-15-28-13-7-6-8-14-28)36(26-40)45-27-30-25-35(42-4)33-16-9-10-17-34(33)37(30)43-5/h6-11,13-21,25,32,36H,12,22-24,26-27H2,1-5H3.

What are the key properties of tert-butyl 3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]-4-[4-(4-phenylbut-3-enoxy)phenyl]piperidine-1-carboxylate?

tert-butyl 3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]-4-[4-(4-phenylbut-3-enoxy)phenyl]piperidine-1-carboxylate has a molecular weight of 623.79 g/mol, XLogP of 8.65, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]-4-[4-(4-phenylbut-3-enoxy)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 54164264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).