(2S)-2-[10-fluoro-2-(2-hydroxy-4-methylphenyl)-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C29H32FNO6S — CID 118584076

About (2S)-2-[10-fluoro-2-(2-hydroxy-4-methylphenyl)-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[10-fluoro-2-(2-hydroxy-4-methylphenyl)-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118584076) has the molecular formula C29H32FNO6S and a molecular weight of 541.64 g/mol. Its IUPAC name is (2S)-2-[10-fluoro-2-(2-hydroxy-4-methylphenyl)-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[10-fluoro-2-(2-hydroxy-4-methylphenyl)-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 118584076
• Molecular Formula: C29H32FNO6S
• Molecular Weight: 541.64 g/mol
• Exact Mass: 541.19
• IUPAC Name: (2S)-2-[10-fluoro-2-(2-hydroxy-4-methylphenyl)-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1ccc(-c2c(C)c3c(c(C)c2[C@H](OC(C)(C)C)C(=O)O)N(S(C)(=O)=O)Cc2cccc(F)c2-3)c(O)c1
• InChI: InChI=1S/C29H32FNO6S/c1-15-11-12-19(21(32)13-15)22-16(2)23-25-18(9-8-10-20(25)30)14-31(38(7,35)36)26(23)17(3)24(22)27(28(33)34)37-29(4,5)6/h8-13,27,32H,14H2,1-7H3,(H,33,34)/t27-/m0/s1
• InChIKey: CBVIAFDVGLUIGG-MHZLTWQESA-N
• XLogP: 6.01
• TPSA: 104.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.64
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[10-fluoro-2-(2-hydroxy-4-methylphenyl)-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of (2S)-2-[10-fluoro-2-(2-hydroxy-4-methylphenyl)-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118584076) is (2S)-2-[10-fluoro-2-(2-hydroxy-4-methylphenyl)-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for (2S)-2-[10-fluoro-2-(2-hydroxy-4-methylphenyl)-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for (2S)-2-[10-fluoro-2-(2-hydroxy-4-methylphenyl)-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ccc(-c2c(C)c3c(c(C)c2[C@H](OC(C)(C)C)C(=O)O)N(S(C)(=O)=O)Cc2cccc(F)c2-3)c(O)c1.

What is the InChIKey of (2S)-2-[10-fluoro-2-(2-hydroxy-4-methylphenyl)-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is CBVIAFDVGLUIGG-MHZLTWQESA-N. The full InChI is InChI=1S/C29H32FNO6S/c1-15-11-12-19(21(32)13-15)22-16(2)23-25-18(9-8-10-20(25)30)14-31(38(7,35)36)26(23)17(3)24(22)27(28(33)34)37-29(4,5)6/h8-13,27,32H,14H2,1-7H3,(H,33,34)/t27-/m0/s1.

What are the key properties of (2S)-2-[10-fluoro-2-(2-hydroxy-4-methylphenyl)-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

(2S)-2-[10-fluoro-2-(2-hydroxy-4-methylphenyl)-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 541.64 g/mol, XLogP of 6.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[10-fluoro-2-(2-hydroxy-4-methylphenyl)-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118584076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).