methyl (2S)-2-[2-(2-butoxy-4-chlorophenyl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C33H39ClFNO6S — CID 118563176

About methyl (2S)-2-[2-(2-butoxy-4-chlorophenyl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

methyl (2S)-2-[2-(2-butoxy-4-chlorophenyl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 118563176) has the molecular formula C33H39ClFNO6S and a molecular weight of 632.19 g/mol. Its IUPAC name is methyl (2S)-2-[2-(2-butoxy-4-chlorophenyl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

• Compound Name: methyl (2S)-2-[2-(2-butoxy-4-chlorophenyl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 118563176
• Molecular Formula: C33H39ClFNO6S
• Molecular Weight: 632.19 g/mol
• Exact Mass: 631.22
• IUPAC Name: methyl (2S)-2-[2-(2-butoxy-4-chlorophenyl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• SMILES: CCCCOc1cc(Cl)ccc1-c1c(C)c2c(c(C)c1[C@H](OC(C)(C)C)C(=O)OC)N(S(C)(=O)=O)Cc1cccc(F)c1-2
• InChI: InChI=1S/C33H39ClFNO6S/c1-9-10-16-41-25-17-22(34)14-15-23(25)26-19(2)27-29-21(12-11-13-24(29)35)18-36(43(8,38)39)30(27)20(3)28(26)31(32(37)40-7)42-33(4,5)6/h11-15,17,31H,9-10,16,18H2,1-8H3/t31-/m0/s1
• InChIKey: PCSVUQYXKSYQPX-HKBQPEDESA-N
• XLogP: 7.92
• TPSA: 82.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.19
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl (2S)-2-[2-(2-butoxy-4-chlorophenyl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 118563176) is methyl (2S)-2-[2-(2-butoxy-4-chlorophenyl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

What is the SMILES notation for methyl (2S)-2-[2-(2-butoxy-4-chlorophenyl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The canonical SMILES for methyl (2S)-2-[2-(2-butoxy-4-chlorophenyl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is CCCCOc1cc(Cl)ccc1-c1c(C)c2c(c(C)c1[C@H](OC(C)(C)C)C(=O)OC)N(S(C)(=O)=O)Cc1cccc(F)c1-2.

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

The InChIKey is PCSVUQYXKSYQPX-HKBQPEDESA-N. The full InChI is InChI=1S/C33H39ClFNO6S/c1-9-10-16-41-25-17-22(34)14-15-23(25)26-19(2)27-29-21(12-11-13-24(29)35)18-36(43(8,38)39)30(27)20(3)28(26)31(32(37)40-7)42-33(4,5)6/h11-15,17,31H,9-10,16,18H2,1-8H3/t31-/m0/s1.

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

methyl (2S)-2-[2-(2-butoxy-4-chlorophenyl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 632.19 g/mol, XLogP of 7.92, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[2-(2-butoxy-4-chlorophenyl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 118563176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).