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

C24H18ClFN2O4 — CID 166748983

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

[(2S)-5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-2-phenyl-3H-1-benzofuran-2-yl]methylcarbamic acid (PubChem CID 166748983) has the molecular formula C24H18ClFN2O4 and a molecular weight of 452.87 g/mol. Its IUPAC name is [(2S)-5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-2-phenyl-3H-1-benzofuran-2-yl]methylcarbamic acid.

Molecular Properties

• Compound Name: [(2S)-5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-2-phenyl-3H-1-benzofuran-2-yl]methylcarbamic acid
• PubChem CID: 166748983
• Molecular Formula: C24H18ClFN2O4
• Molecular Weight: 452.87 g/mol
• Exact Mass: 452.09
• IUPAC Name: [(2S)-5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-2-phenyl-3H-1-benzofuran-2-yl]methylcarbamic acid
• SMILES: COc1ccc(C#N)c(-c2c(Cl)ccc3c2C[C@@](CNC(=O)O)(c2ccccc2)O3)c1F
• InChI: InChI=1S/C24H18ClFN2O4/c1-31-19-9-7-14(12-27)20(22(19)26)21-16-11-24(13-28-23(29)30,15-5-3-2-4-6-15)32-18(16)10-8-17(21)25/h2-10,28H,11,13H2,1H3,(H,29,30)/t24-/m1/s1
• InChIKey: WKOUDVIOJHTTGX-XMMPIXPASA-N
• XLogP: 5.12
• TPSA: 91.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.87
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of [(2S)-5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-2-phenyl-3H-1-benzofuran-2-yl]methylcarbamic acid (CID 166748983) is [(2S)-5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-2-phenyl-3H-1-benzofuran-2-yl]methylcarbamic acid.

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

The canonical SMILES for [(2S)-5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-2-phenyl-3H-1-benzofuran-2-yl]methylcarbamic acid is COc1ccc(C#N)c(-c2c(Cl)ccc3c2C[C@@](CNC(=O)O)(c2ccccc2)O3)c1F.

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

The InChIKey is WKOUDVIOJHTTGX-XMMPIXPASA-N. The full InChI is InChI=1S/C24H18ClFN2O4/c1-31-19-9-7-14(12-27)20(22(19)26)21-16-11-24(13-28-23(29)30,15-5-3-2-4-6-15)32-18(16)10-8-17(21)25/h2-10,28H,11,13H2,1H3,(H,29,30)/t24-/m1/s1.

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

[(2S)-5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-2-phenyl-3H-1-benzofuran-2-yl]methylcarbamic acid has a molecular weight of 452.87 g/mol, XLogP of 5.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-2-phenyl-3H-1-benzofuran-2-yl]methylcarbamic acid is sourced from PubChem (CID 166748983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).