1-[2-[4-[(2S)-4,7-dimethyl-3-(4-methylphenyl)-2H-chromen-2-yl]phenoxy]ethyl]piperidine;ethane

C35H47NO2 — CID 143701534

About 1-[2-[4-[(2S)-4,7-dimethyl-3-(4-methylphenyl)-2H-chromen-2-yl]phenoxy]ethyl]piperidine;ethane

1-[2-[4-[(2S)-4,7-dimethyl-3-(4-methylphenyl)-2H-chromen-2-yl]phenoxy]ethyl]piperidine;ethane (PubChem CID 143701534) has the molecular formula C35H47NO2 and a molecular weight of 513.77 g/mol. Its IUPAC name is 1-[2-[4-[(2S)-4,7-dimethyl-3-(4-methylphenyl)-2H-chromen-2-yl]phenoxy]ethyl]piperidine;ethane.

Molecular Properties

• Compound Name: 1-[2-[4-[(2S)-4,7-dimethyl-3-(4-methylphenyl)-2H-chromen-2-yl]phenoxy]ethyl]piperidine;ethane
• PubChem CID: 143701534
• Molecular Formula: C35H47NO2
• Molecular Weight: 513.77 g/mol
• Exact Mass: 513.36
• IUPAC Name: 1-[2-[4-[(2S)-4,7-dimethyl-3-(4-methylphenyl)-2H-chromen-2-yl]phenoxy]ethyl]piperidine;ethane
• SMILES: CC.CC.CC1=C(c2ccc(C)cc2)[C@H](c2ccc(OCCN3CCCCC3)cc2)Oc2cc(C)ccc21
• InChI: InChI=1S/C31H35NO2.2C2H6/c1-22-7-10-25(11-8-22)30-24(3)28-16-9-23(2)21-29(28)34-31(30)26-12-14-27(15-13-26)33-20-19-32-17-5-4-6-18-32;2*1-2/h7-16,21,31H,4-6,17-20H2,1-3H3;2*1-2H3/t31-;;/m0../s1
• InChIKey: ZPGHFMODCDTMMO-ATQCJDTDSA-N
• XLogP: 9.28
• TPSA: 21.70 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.77
LogP ≤ 5	9.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[(2S)-4,7-dimethyl-3-(4-methylphenyl)-2H-chromen-2-yl]phenoxy]ethyl]piperidine;ethane?

The IUPAC name of 1-[2-[4-[(2S)-4,7-dimethyl-3-(4-methylphenyl)-2H-chromen-2-yl]phenoxy]ethyl]piperidine;ethane (CID 143701534) is 1-[2-[4-[(2S)-4,7-dimethyl-3-(4-methylphenyl)-2H-chromen-2-yl]phenoxy]ethyl]piperidine;ethane.

What is the SMILES notation for 1-[2-[4-[(2S)-4,7-dimethyl-3-(4-methylphenyl)-2H-chromen-2-yl]phenoxy]ethyl]piperidine;ethane?

The canonical SMILES for 1-[2-[4-[(2S)-4,7-dimethyl-3-(4-methylphenyl)-2H-chromen-2-yl]phenoxy]ethyl]piperidine;ethane is CC.CC.CC1=C(c2ccc(C)cc2)[C@H](c2ccc(OCCN3CCCCC3)cc2)Oc2cc(C)ccc21.

What is the InChIKey of 1-[2-[4-[(2S)-4,7-dimethyl-3-(4-methylphenyl)-2H-chromen-2-yl]phenoxy]ethyl]piperidine;ethane?

The InChIKey is ZPGHFMODCDTMMO-ATQCJDTDSA-N. The full InChI is InChI=1S/C31H35NO2.2C2H6/c1-22-7-10-25(11-8-22)30-24(3)28-16-9-23(2)21-29(28)34-31(30)26-12-14-27(15-13-26)33-20-19-32-17-5-4-6-18-32;2*1-2/h7-16,21,31H,4-6,17-20H2,1-3H3;2*1-2H3/t31-;;/m0../s1.

What are the key properties of 1-[2-[4-[(2S)-4,7-dimethyl-3-(4-methylphenyl)-2H-chromen-2-yl]phenoxy]ethyl]piperidine;ethane?

1-[2-[4-[(2S)-4,7-dimethyl-3-(4-methylphenyl)-2H-chromen-2-yl]phenoxy]ethyl]piperidine;ethane has a molecular weight of 513.77 g/mol, XLogP of 9.28, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[(2S)-4,7-dimethyl-3-(4-methylphenyl)-2H-chromen-2-yl]phenoxy]ethyl]piperidine;ethane is sourced from PubChem (CID 143701534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).