1-[3-(4-methoxyphenyl)-3-[4-methoxy-3-(trifluoromethyl)phenyl]benzo[f]chromen-6-yl]piperidine

C33H30F3NO3 — CID 22624733

About 1-[3-(4-methoxyphenyl)-3-[4-methoxy-3-(trifluoromethyl)phenyl]benzo[f]chromen-6-yl]piperidine

1-[3-(4-methoxyphenyl)-3-[4-methoxy-3-(trifluoromethyl)phenyl]benzo[f]chromen-6-yl]piperidine (PubChem CID 22624733) has the molecular formula C33H30F3NO3 and a molecular weight of 545.60 g/mol. Its IUPAC name is 1-[3-(4-methoxyphenyl)-3-[4-methoxy-3-(trifluoromethyl)phenyl]benzo[f]chromen-6-yl]piperidine.

Molecular Properties

• Compound Name: 1-[3-(4-methoxyphenyl)-3-[4-methoxy-3-(trifluoromethyl)phenyl]benzo[f]chromen-6-yl]piperidine
• PubChem CID: 22624733
• Molecular Formula: C33H30F3NO3
• Molecular Weight: 545.60 g/mol
• Exact Mass: 545.22
• IUPAC Name: 1-[3-(4-methoxyphenyl)-3-[4-methoxy-3-(trifluoromethyl)phenyl]benzo[f]chromen-6-yl]piperidine
• SMILES: COc1ccc(C2(c3ccc(OC)c(C(F)(F)F)c3)C=Cc3c(cc(N4CCCCC4)c4ccccc34)O2)cc1
• InChI: InChI=1S/C33H30F3NO3/c1-38-24-13-10-22(11-14-24)32(23-12-15-30(39-2)28(20-23)33(34,35)36)17-16-27-25-8-4-5-9-26(25)29(21-31(27)40-32)37-18-6-3-7-19-37/h4-5,8-17,20-21H,3,6-7,18-19H2,1-2H3
• InChIKey: DWJDJYWWNNZTIF-UHFFFAOYSA-N
• XLogP: 8.22
• TPSA: 30.93 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.60
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methoxyphenyl)-3-[4-methoxy-3-(trifluoromethyl)phenyl]benzo[f]chromen-6-yl]piperidine?

The IUPAC name of 1-[3-(4-methoxyphenyl)-3-[4-methoxy-3-(trifluoromethyl)phenyl]benzo[f]chromen-6-yl]piperidine (CID 22624733) is 1-[3-(4-methoxyphenyl)-3-[4-methoxy-3-(trifluoromethyl)phenyl]benzo[f]chromen-6-yl]piperidine.

What is the SMILES notation for 1-[3-(4-methoxyphenyl)-3-[4-methoxy-3-(trifluoromethyl)phenyl]benzo[f]chromen-6-yl]piperidine?

The canonical SMILES for 1-[3-(4-methoxyphenyl)-3-[4-methoxy-3-(trifluoromethyl)phenyl]benzo[f]chromen-6-yl]piperidine is COc1ccc(C2(c3ccc(OC)c(C(F)(F)F)c3)C=Cc3c(cc(N4CCCCC4)c4ccccc34)O2)cc1.

What is the InChIKey of 1-[3-(4-methoxyphenyl)-3-[4-methoxy-3-(trifluoromethyl)phenyl]benzo[f]chromen-6-yl]piperidine?

The InChIKey is DWJDJYWWNNZTIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F3NO3/c1-38-24-13-10-22(11-14-24)32(23-12-15-30(39-2)28(20-23)33(34,35)36)17-16-27-25-8-4-5-9-26(25)29(21-31(27)40-32)37-18-6-3-7-19-37/h4-5,8-17,20-21H,3,6-7,18-19H2,1-2H3.

What are the key properties of 1-[3-(4-methoxyphenyl)-3-[4-methoxy-3-(trifluoromethyl)phenyl]benzo[f]chromen-6-yl]piperidine?

1-[3-(4-methoxyphenyl)-3-[4-methoxy-3-(trifluoromethyl)phenyl]benzo[f]chromen-6-yl]piperidine has a molecular weight of 545.60 g/mol, XLogP of 8.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4-methoxyphenyl)-3-[4-methoxy-3-(trifluoromethyl)phenyl]benzo[f]chromen-6-yl]piperidine is sourced from PubChem (CID 22624733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).