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

C30H34FNO5S — CID 118563165

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

(2S)-2-[2-(2,4-dimethylphenyl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118563165) has the molecular formula C30H34FNO5S and a molecular weight of 539.67 g/mol. Its IUPAC name is (2S)-2-[2-(2,4-dimethylphenyl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[2-(2,4-dimethylphenyl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 118563165
• Molecular Formula: C30H34FNO5S
• Molecular Weight: 539.67 g/mol
• Exact Mass: 539.21
• IUPAC Name: (2S)-2-[2-(2,4-dimethylphenyl)-10-fluoro-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(C)c1
• InChI: InChI=1S/C30H34FNO5S/c1-16-12-13-21(17(2)14-16)23-18(3)24-26-20(10-9-11-22(26)31)15-32(38(8,35)36)27(24)19(4)25(23)28(29(33)34)37-30(5,6)7/h9-14,28H,15H2,1-8H3,(H,33,34)/t28-/m0/s1
• InChIKey: XDEPCZQGJZEUAQ-NDEPHWFRSA-N
• XLogP: 6.61
• TPSA: 83.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.67
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[2-(2,4-dimethylphenyl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118563165) is (2S)-2-[2-(2,4-dimethylphenyl)-10-fluoro-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-[2-(2,4-dimethylphenyl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for (2S)-2-[2-(2,4-dimethylphenyl)-10-fluoro-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(C)c1.

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

The InChIKey is XDEPCZQGJZEUAQ-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H34FNO5S/c1-16-12-13-21(17(2)14-16)23-18(3)24-26-20(10-9-11-22(26)31)15-32(38(8,35)36)27(24)19(4)25(23)28(29(33)34)37-30(5,6)7/h9-14,28H,15H2,1-8H3,(H,33,34)/t28-/m0/s1.

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

(2S)-2-[2-(2,4-dimethylphenyl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 539.67 g/mol, XLogP of 6.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-(2,4-dimethylphenyl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118563165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).