[(2S)-5-chloro-4-[6-cyano-2-fluoro-3-[2-(oxan-2-yloxy)ethoxy]phenyl]-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methylcarbamic acid

C30H27ClF2N2O6 — CID 166749249

About [(2S)-5-chloro-4-[6-cyano-2-fluoro-3-[2-(oxan-2-yloxy)ethoxy]phenyl]-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methylcarbamic acid

[(2S)-5-chloro-4-[6-cyano-2-fluoro-3-[2-(oxan-2-yloxy)ethoxy]phenyl]-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methylcarbamic acid (PubChem CID 166749249) has the molecular formula C30H27ClF2N2O6 and a molecular weight of 585.00 g/mol. Its IUPAC name is [(2S)-5-chloro-4-[6-cyano-2-fluoro-3-[2-(oxan-2-yloxy)ethoxy]phenyl]-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methylcarbamic acid.

Molecular Properties

• Compound Name: [(2S)-5-chloro-4-[6-cyano-2-fluoro-3-[2-(oxan-2-yloxy)ethoxy]phenyl]-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methylcarbamic acid
• PubChem CID: 166749249
• Molecular Formula: C30H27ClF2N2O6
• Molecular Weight: 585.00 g/mol
• Exact Mass: 584.15
• IUPAC Name: [(2S)-5-chloro-4-[6-cyano-2-fluoro-3-[2-(oxan-2-yloxy)ethoxy]phenyl]-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methylcarbamic acid
• SMILES: N#Cc1ccc(OCCOC2CCCCO2)c(F)c1-c1c(Cl)c(F)cc2c1C[C@@](CNC(=O)O)(c1ccccc1)O2
• InChI: InChI=1S/C30H27ClF2N2O6/c31-27-21(32)14-23-20(15-30(41-23,17-35-29(36)37)19-6-2-1-3-7-19)26(27)25-18(16-34)9-10-22(28(25)33)38-12-13-40-24-8-4-5-11-39-24/h1-3,6-7,9-10,14,24,35H,4-5,8,11-13,15,17H2,(H,36,37)/t24?,30-/m1/s1
• InChIKey: UTTJIJSTYGZEDY-BXFARTRRSA-N
• XLogP: 6.18
• TPSA: 110.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.00
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2S)-5-chloro-4-[6-cyano-2-fluoro-3-[2-(oxan-2-yloxy)ethoxy]phenyl]-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methylcarbamic acid (CID 166749249) is [(2S)-5-chloro-4-[6-cyano-2-fluoro-3-[2-(oxan-2-yloxy)ethoxy]phenyl]-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methylcarbamic acid.

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

The canonical SMILES for [(2S)-5-chloro-4-[6-cyano-2-fluoro-3-[2-(oxan-2-yloxy)ethoxy]phenyl]-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methylcarbamic acid is N#Cc1ccc(OCCOC2CCCCO2)c(F)c1-c1c(Cl)c(F)cc2c1C[C@@](CNC(=O)O)(c1ccccc1)O2.

What is the InChIKey of [(2S)-5-chloro-4-[6-cyano-2-fluoro-3-[2-(oxan-2-yloxy)ethoxy]phenyl]-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methylcarbamic acid?

The InChIKey is UTTJIJSTYGZEDY-BXFARTRRSA-N. The full InChI is InChI=1S/C30H27ClF2N2O6/c31-27-21(32)14-23-20(15-30(41-23,17-35-29(36)37)19-6-2-1-3-7-19)26(27)25-18(16-34)9-10-22(28(25)33)38-12-13-40-24-8-4-5-11-39-24/h1-3,6-7,9-10,14,24,35H,4-5,8,11-13,15,17H2,(H,36,37)/t24?,30-/m1/s1.

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

[(2S)-5-chloro-4-[6-cyano-2-fluoro-3-[2-(oxan-2-yloxy)ethoxy]phenyl]-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methylcarbamic acid has a molecular weight of 585.00 g/mol, XLogP of 6.18, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-5-chloro-4-[6-cyano-2-fluoro-3-[2-(oxan-2-yloxy)ethoxy]phenyl]-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methylcarbamic acid is sourced from PubChem (CID 166749249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).