2-[(2S)-5-chloro-6-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzoic acid

C28H26ClF2NO6 — CID 172515680

About 2-[(2S)-5-chloro-6-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzoic acid

2-[(2S)-5-chloro-6-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzoic acid (PubChem CID 172515680) has the molecular formula C28H26ClF2NO6 and a molecular weight of 545.97 g/mol. Its IUPAC name is 2-[(2S)-5-chloro-6-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzoic acid.

Molecular Properties

• Compound Name: 2-[(2S)-5-chloro-6-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzoic acid
• PubChem CID: 172515680
• Molecular Formula: C28H26ClF2NO6
• Molecular Weight: 545.97 g/mol
• Exact Mass: 545.14
• IUPAC Name: 2-[(2S)-5-chloro-6-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzoic acid
• SMILES: COc1ccc(C(=O)O)c(-c2c(Cl)c(F)cc3c2C[C@@](CNC(=O)OC(C)(C)C)(c2ccccc2)O3)c1F
• InChI: InChI=1S/C28H26ClF2NO6/c1-27(2,3)38-26(35)32-14-28(15-8-6-5-7-9-15)13-17-20(37-28)12-18(30)23(29)21(17)22-16(25(33)34)10-11-19(36-4)24(22)31/h5-12H,13-14H2,1-4H3,(H,32,35)(H,33,34)/t28-/m1/s1
• InChIKey: COYXTEYRBBQKKA-MUUNZHRXSA-N
• XLogP: 6.35
• TPSA: 94.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.97
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-5-chloro-6-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzoic acid?

The IUPAC name of 2-[(2S)-5-chloro-6-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzoic acid (CID 172515680) is 2-[(2S)-5-chloro-6-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzoic acid.

What is the SMILES notation for 2-[(2S)-5-chloro-6-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzoic acid?

The canonical SMILES for 2-[(2S)-5-chloro-6-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzoic acid is COc1ccc(C(=O)O)c(-c2c(Cl)c(F)cc3c2C[C@@](CNC(=O)OC(C)(C)C)(c2ccccc2)O3)c1F.

What is the InChIKey of 2-[(2S)-5-chloro-6-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzoic acid?

The InChIKey is COYXTEYRBBQKKA-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H26ClF2NO6/c1-27(2,3)38-26(35)32-14-28(15-8-6-5-7-9-15)13-17-20(37-28)12-18(30)23(29)21(17)22-16(25(33)34)10-11-19(36-4)24(22)31/h5-12H,13-14H2,1-4H3,(H,32,35)(H,33,34)/t28-/m1/s1.

What are the key properties of 2-[(2S)-5-chloro-6-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzoic acid?

2-[(2S)-5-chloro-6-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzoic acid has a molecular weight of 545.97 g/mol, XLogP of 6.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-5-chloro-6-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzoic acid is sourced from PubChem (CID 172515680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).