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

C29H31ClFNO6S — CID 118584065

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

(2S)-2-[2-(4-chloro-2-methoxyphenyl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118584065) has the molecular formula C29H31ClFNO6S and a molecular weight of 576.09 g/mol. Its IUPAC name is (2S)-2-[2-(4-chloro-2-methoxyphenyl)-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-(4-chloro-2-methoxyphenyl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 118584065
• Molecular Formula: C29H31ClFNO6S
• Molecular Weight: 576.09 g/mol
• Exact Mass: 575.15
• IUPAC Name: (2S)-2-[2-(4-chloro-2-methoxyphenyl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: COc1cc(Cl)ccc1-c1c(C)c2c(c(C)c1[C@H](OC(C)(C)C)C(=O)O)N(S(C)(=O)=O)Cc1cccc(F)c1-2
• InChI: InChI=1S/C29H31ClFNO6S/c1-15-22(19-12-11-18(30)13-21(19)37-6)24(27(28(33)34)38-29(3,4)5)16(2)26-23(15)25-17(9-8-10-20(25)31)14-32(26)39(7,35)36/h8-13,27H,14H2,1-7H3,(H,33,34)/t27-/m0/s1
• InChIKey: FPHLNEVAIWSNKV-MHZLTWQESA-N
• XLogP: 6.66
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.09
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(4-chloro-2-methoxyphenyl)-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-(4-chloro-2-methoxyphenyl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118584065) is (2S)-2-[2-(4-chloro-2-methoxyphenyl)-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-(4-chloro-2-methoxyphenyl)-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-(4-chloro-2-methoxyphenyl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is COc1cc(Cl)ccc1-c1c(C)c2c(c(C)c1[C@H](OC(C)(C)C)C(=O)O)N(S(C)(=O)=O)Cc1cccc(F)c1-2.

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

The InChIKey is FPHLNEVAIWSNKV-MHZLTWQESA-N. The full InChI is InChI=1S/C29H31ClFNO6S/c1-15-22(19-12-11-18(30)13-21(19)37-6)24(27(28(33)34)38-29(3,4)5)16(2)26-23(15)25-17(9-8-10-20(25)31)14-32(26)39(7,35)36/h8-13,27H,14H2,1-7H3,(H,33,34)/t27-/m0/s1.

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

(2S)-2-[2-(4-chloro-2-methoxyphenyl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 576.09 g/mol, XLogP of 6.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-(4-chloro-2-methoxyphenyl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118584065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).