[5-chloro-4-[6-cyano-2-fluoro-3-[2-(oxan-2-yloxy)ethoxy]phenyl]-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate

C34H35ClF2N2O6 — CID 156855659

About [5-chloro-4-[6-cyano-2-fluoro-3-[2-(oxan-2-yloxy)ethoxy]phenyl]-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate

[5-chloro-4-[6-cyano-2-fluoro-3-[2-(oxan-2-yloxy)ethoxy]phenyl]-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate (PubChem CID 156855659) has the molecular formula C34H35ClF2N2O6 and a molecular weight of 641.11 g/mol. Its IUPAC name is [5-chloro-4-[6-cyano-2-fluoro-3-[2-(oxan-2-yloxy)ethoxy]phenyl]-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate.

Molecular Properties

• Compound Name: [5-chloro-4-[6-cyano-2-fluoro-3-[2-(oxan-2-yloxy)ethoxy]phenyl]-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate
• PubChem CID: 156855659
• Molecular Formula: C34H35ClF2N2O6
• Molecular Weight: 641.11 g/mol
• Exact Mass: 640.22
• IUPAC Name: [5-chloro-4-[6-cyano-2-fluoro-3-[2-(oxan-2-yloxy)ethoxy]phenyl]-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate
• SMILES: CC(C)(C)NC(=O)OCC1(c2ccccc2)Cc2c(cc(F)c(Cl)c2-c2c(C#N)ccc(OCCOC3CCCCO3)c2F)O1
• InChI: InChI=1S/C34H35ClF2N2O6/c1-33(2,3)39-32(40)44-20-34(22-9-5-4-6-10-22)18-23-26(45-34)17-24(36)30(35)29(23)28-21(19-38)12-13-25(31(28)37)41-15-16-43-27-11-7-8-14-42-27/h4-6,9-10,12-13,17,27H,7-8,11,14-16,18,20H2,1-3H3,(H,39,40)
• InChIKey: HRWFZQPLLWMEFJ-UHFFFAOYSA-N
• XLogP: 7.43
• TPSA: 99.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.11
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-chloro-4-[6-cyano-2-fluoro-3-[2-(oxan-2-yloxy)ethoxy]phenyl]-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate?

The IUPAC name of [5-chloro-4-[6-cyano-2-fluoro-3-[2-(oxan-2-yloxy)ethoxy]phenyl]-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate (CID 156855659) is [5-chloro-4-[6-cyano-2-fluoro-3-[2-(oxan-2-yloxy)ethoxy]phenyl]-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate.

What is the SMILES notation for [5-chloro-4-[6-cyano-2-fluoro-3-[2-(oxan-2-yloxy)ethoxy]phenyl]-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate?

The canonical SMILES for [5-chloro-4-[6-cyano-2-fluoro-3-[2-(oxan-2-yloxy)ethoxy]phenyl]-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate is CC(C)(C)NC(=O)OCC1(c2ccccc2)Cc2c(cc(F)c(Cl)c2-c2c(C#N)ccc(OCCOC3CCCCO3)c2F)O1.

What is the InChIKey of [5-chloro-4-[6-cyano-2-fluoro-3-[2-(oxan-2-yloxy)ethoxy]phenyl]-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate?

The InChIKey is HRWFZQPLLWMEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35ClF2N2O6/c1-33(2,3)39-32(40)44-20-34(22-9-5-4-6-10-22)18-23-26(45-34)17-24(36)30(35)29(23)28-21(19-38)12-13-25(31(28)37)41-15-16-43-27-11-7-8-14-42-27/h4-6,9-10,12-13,17,27H,7-8,11,14-16,18,20H2,1-3H3,(H,39,40).

What are the key properties of [5-chloro-4-[6-cyano-2-fluoro-3-[2-(oxan-2-yloxy)ethoxy]phenyl]-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate?

[5-chloro-4-[6-cyano-2-fluoro-3-[2-(oxan-2-yloxy)ethoxy]phenyl]-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate has a molecular weight of 641.11 g/mol, XLogP of 7.43, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5-chloro-4-[6-cyano-2-fluoro-3-[2-(oxan-2-yloxy)ethoxy]phenyl]-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate is sourced from PubChem (CID 156855659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).