3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]-4-[4-[3-(2-methoxyphenoxy)propoxy]phenyl]piperidine-1-carboxylate

C35H38NO8- — CID 22127310

About 3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]-4-[4-[3-(2-methoxyphenoxy)propoxy]phenyl]piperidine-1-carboxylate

3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]-4-[4-[3-(2-methoxyphenoxy)propoxy]phenyl]piperidine-1-carboxylate (PubChem CID 22127310) has the molecular formula C35H38NO8- and a molecular weight of 600.69 g/mol. Its IUPAC name is 3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]-4-[4-[3-(2-methoxyphenoxy)propoxy]phenyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: 3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]-4-[4-[3-(2-methoxyphenoxy)propoxy]phenyl]piperidine-1-carboxylate
• PubChem CID: 22127310
• Molecular Formula: C35H38NO8-
• Molecular Weight: 600.69 g/mol
• Exact Mass: 600.26
• IUPAC Name: 3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]-4-[4-[3-(2-methoxyphenoxy)propoxy]phenyl]piperidine-1-carboxylate
• SMILES: COc1ccccc1OCCCOc1ccc(C2CCN(C(=O)[O-])CC2OCc2cc(OC)c3ccccc3c2OC)cc1
• InChI: InChI=1S/C35H39NO8/c1-39-30-11-6-7-12-31(30)43-20-8-19-42-26-15-13-24(14-16-26)27-17-18-36(35(37)38)22-33(27)44-23-25-21-32(40-2)28-9-4-5-10-29(28)34(25)41-3/h4-7,9-16,21,27,33H,8,17-20,22-23H2,1-3H3,(H,37,38)/p-1
• InChIKey: NGFWIJSARQSUHR-UHFFFAOYSA-M
• XLogP: 5.43
• TPSA: 98.75 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.69
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]-4-[4-[3-(2-methoxyphenoxy)propoxy]phenyl]piperidine-1-carboxylate?

The IUPAC name of 3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]-4-[4-[3-(2-methoxyphenoxy)propoxy]phenyl]piperidine-1-carboxylate (CID 22127310) is 3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]-4-[4-[3-(2-methoxyphenoxy)propoxy]phenyl]piperidine-1-carboxylate.

What is the SMILES notation for 3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]-4-[4-[3-(2-methoxyphenoxy)propoxy]phenyl]piperidine-1-carboxylate?

The canonical SMILES for 3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]-4-[4-[3-(2-methoxyphenoxy)propoxy]phenyl]piperidine-1-carboxylate is COc1ccccc1OCCCOc1ccc(C2CCN(C(=O)[O-])CC2OCc2cc(OC)c3ccccc3c2OC)cc1.

What is the InChIKey of 3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]-4-[4-[3-(2-methoxyphenoxy)propoxy]phenyl]piperidine-1-carboxylate?

The InChIKey is NGFWIJSARQSUHR-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H39NO8/c1-39-30-11-6-7-12-31(30)43-20-8-19-42-26-15-13-24(14-16-26)27-17-18-36(35(37)38)22-33(27)44-23-25-21-32(40-2)28-9-4-5-10-29(28)34(25)41-3/h4-7,9-16,21,27,33H,8,17-20,22-23H2,1-3H3,(H,37,38)/p-1.

What are the key properties of 3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]-4-[4-[3-(2-methoxyphenoxy)propoxy]phenyl]piperidine-1-carboxylate?

3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]-4-[4-[3-(2-methoxyphenoxy)propoxy]phenyl]piperidine-1-carboxylate has a molecular weight of 600.69 g/mol, XLogP of 5.43, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]-4-[4-[3-(2-methoxyphenoxy)propoxy]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 22127310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).