[5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl carbamate

C24H17ClF2N2O4 — CID 156855712

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

[5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl carbamate (PubChem CID 156855712) has the molecular formula C24H17ClF2N2O4 and a molecular weight of 470.86 g/mol. Its IUPAC name is [5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl carbamate.

Molecular Properties

• Compound Name: [5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl carbamate
• PubChem CID: 156855712
• Molecular Formula: C24H17ClF2N2O4
• Molecular Weight: 470.86 g/mol
• Exact Mass: 470.08
• IUPAC Name: [5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl carbamate
• SMILES: COc1ccc(C#N)c(-c2c(Cl)c(F)cc3c2CC(COC(N)=O)(c2ccccc2)O3)c1F
• InChI: InChI=1S/C24H17ClF2N2O4/c1-31-17-8-7-13(11-28)19(22(17)27)20-15-10-24(12-32-23(29)30,14-5-3-2-4-6-14)33-18(15)9-16(26)21(20)25/h2-9H,10,12H2,1H3,(H2,29,30)
• InChIKey: OOJLTRKYYATRKN-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 94.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.86
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl carbamate (CID 156855712) is [5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl carbamate.

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

The canonical SMILES for [5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl carbamate is COc1ccc(C#N)c(-c2c(Cl)c(F)cc3c2CC(COC(N)=O)(c2ccccc2)O3)c1F.

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

The InChIKey is OOJLTRKYYATRKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClF2N2O4/c1-31-17-8-7-13(11-28)19(22(17)27)20-15-10-24(12-32-23(29)30,14-5-3-2-4-6-14)33-18(15)9-16(26)21(20)25/h2-9H,10,12H2,1H3,(H2,29,30).

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

[5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl carbamate has a molecular weight of 470.86 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl carbamate is sourced from PubChem (CID 156855712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).