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

C32H37ClFNO6S — CID 118587045

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

(2S)-2-[2-(2-butoxy-4-chlorophenyl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118587045) has the molecular formula C32H37ClFNO6S and a molecular weight of 618.17 g/mol. Its IUPAC name is (2S)-2-[2-(2-butoxy-4-chlorophenyl)-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-butoxy-4-chlorophenyl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 118587045
• Molecular Formula: C32H37ClFNO6S
• Molecular Weight: 618.17 g/mol
• Exact Mass: 617.20
• IUPAC Name: (2S)-2-[2-(2-butoxy-4-chlorophenyl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: CCCCOc1cc(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/C32H37ClFNO6S/c1-8-9-15-40-24-16-21(33)13-14-22(24)25-18(2)26-28-20(11-10-12-23(28)34)17-35(42(7,38)39)29(26)19(3)27(25)30(31(36)37)41-32(4,5)6/h10-14,16,30H,8-9,15,17H2,1-7H3,(H,36,37)/t30-/m0/s1
• InChIKey: RMLGSYIXDPEPQM-PMERELPUSA-N
• XLogP: 7.83
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.17
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(2-butoxy-4-chlorophenyl)-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-butoxy-4-chlorophenyl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118587045) is (2S)-2-[2-(2-butoxy-4-chlorophenyl)-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-butoxy-4-chlorophenyl)-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-butoxy-4-chlorophenyl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is CCCCOc1cc(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-(2-butoxy-4-chlorophenyl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is RMLGSYIXDPEPQM-PMERELPUSA-N. The full InChI is InChI=1S/C32H37ClFNO6S/c1-8-9-15-40-24-16-21(33)13-14-22(24)25-18(2)26-28-20(11-10-12-23(28)34)17-35(42(7,38)39)29(26)19(3)27(25)30(31(36)37)41-32(4,5)6/h10-14,16,30H,8-9,15,17H2,1-7H3,(H,36,37)/t30-/m0/s1.

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

(2S)-2-[2-(2-butoxy-4-chlorophenyl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 618.17 g/mol, XLogP of 7.83, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-(2-butoxy-4-chlorophenyl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118587045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).