1-[3-[4-[[3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)-1λ3-iodol-1-yl]methyl]phenoxy]propyl]piperidine

C40H44INO3 — CID 22601269

About 1-[3-[4-[[3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)-1λ3-iodol-1-yl]methyl]phenoxy]propyl]piperidine

1-[3-[4-[[3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)-1λ3-iodol-1-yl]methyl]phenoxy]propyl]piperidine (PubChem CID 22601269) has the molecular formula C40H44INO3 and a molecular weight of 713.70 g/mol. Its IUPAC name is 1-[3-[4-[[3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)-1λ3-iodol-1-yl]methyl]phenoxy]propyl]piperidine.

Molecular Properties

• Compound Name: 1-[3-[4-[[3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)-1λ3-iodol-1-yl]methyl]phenoxy]propyl]piperidine
• PubChem CID: 22601269
• Molecular Formula: C40H44INO3
• Molecular Weight: 713.70 g/mol
• Exact Mass: 713.24
• IUPAC Name: 1-[3-[4-[[3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)-1λ3-iodol-1-yl]methyl]phenoxy]propyl]piperidine
• SMILES: CC1=C(c2ccc(OCc3ccccc3)cc2)I(Cc2ccc(OCCCN3CCCCC3)cc2)C(OCc2ccccc2)=C1
• InChI: InChI=1S/C40H44INO3/c1-32-28-39(45-31-35-14-7-3-8-15-35)41(40(32)36-18-22-38(23-19-36)44-30-34-12-5-2-6-13-34)29-33-16-20-37(21-17-33)43-27-11-26-42-24-9-4-10-25-42/h2-3,5-8,12-23,28H,4,9-11,24-27,29-31H2,1H3
• InChIKey: UTQNQXODIXXXCY-UHFFFAOYSA-N
• XLogP: 10.03
• TPSA: 30.93 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.70
LogP ≤ 5	10.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[[3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)-1λ3-iodol-1-yl]methyl]phenoxy]propyl]piperidine?

The IUPAC name of 1-[3-[4-[[3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)-1λ3-iodol-1-yl]methyl]phenoxy]propyl]piperidine (CID 22601269) is 1-[3-[4-[[3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)-1λ3-iodol-1-yl]methyl]phenoxy]propyl]piperidine.

What is the SMILES notation for 1-[3-[4-[[3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)-1λ3-iodol-1-yl]methyl]phenoxy]propyl]piperidine?

The canonical SMILES for 1-[3-[4-[[3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)-1λ3-iodol-1-yl]methyl]phenoxy]propyl]piperidine is CC1=C(c2ccc(OCc3ccccc3)cc2)I(Cc2ccc(OCCCN3CCCCC3)cc2)C(OCc2ccccc2)=C1.

What is the InChIKey of 1-[3-[4-[[3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)-1λ3-iodol-1-yl]methyl]phenoxy]propyl]piperidine?

The InChIKey is UTQNQXODIXXXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44INO3/c1-32-28-39(45-31-35-14-7-3-8-15-35)41(40(32)36-18-22-38(23-19-36)44-30-34-12-5-2-6-13-34)29-33-16-20-37(21-17-33)43-27-11-26-42-24-9-4-10-25-42/h2-3,5-8,12-23,28H,4,9-11,24-27,29-31H2,1H3.

What are the key properties of 1-[3-[4-[[3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)-1λ3-iodol-1-yl]methyl]phenoxy]propyl]piperidine?

1-[3-[4-[[3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)-1λ3-iodol-1-yl]methyl]phenoxy]propyl]piperidine has a molecular weight of 713.70 g/mol, XLogP of 10.03, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[[3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)-1λ3-iodol-1-yl]methyl]phenoxy]propyl]piperidine is sourced from PubChem (CID 22601269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).