(2S)-2-[2-(4-chloro-2-methylphenyl)-7,10-difluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C29H30ClF2NO5S — CID 118584014

About (2S)-2-[2-(4-chloro-2-methylphenyl)-7,10-difluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[2-(4-chloro-2-methylphenyl)-7,10-difluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118584014) has the molecular formula C29H30ClF2NO5S and a molecular weight of 578.08 g/mol. Its IUPAC name is (2S)-2-[2-(4-chloro-2-methylphenyl)-7,10-difluoro-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-methylphenyl)-7,10-difluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 118584014
• Molecular Formula: C29H30ClF2NO5S
• Molecular Weight: 578.08 g/mol
• Exact Mass: 577.15
• IUPAC Name: (2S)-2-[2-(4-chloro-2-methylphenyl)-7,10-difluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1cc(Cl)ccc1-c1c(C)c2c(c(C)c1[C@H](OC(C)(C)C)C(=O)O)N(S(C)(=O)=O)Cc1c(F)ccc(F)c1-2
• InChI: InChI=1S/C29H30ClF2NO5S/c1-14-12-17(30)8-9-18(14)22-15(2)23-25-19(20(31)10-11-21(25)32)13-33(39(7,36)37)26(23)16(3)24(22)27(28(34)35)38-29(4,5)6/h8-12,27H,13H2,1-7H3,(H,34,35)/t27-/m0/s1
• InChIKey: KFZXOXMMZBQCBL-MHZLTWQESA-N
• XLogP: 7.10
• TPSA: 83.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.08
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(4-chloro-2-methylphenyl)-7,10-difluoro-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-methylphenyl)-7,10-difluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118584014) is (2S)-2-[2-(4-chloro-2-methylphenyl)-7,10-difluoro-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-methylphenyl)-7,10-difluoro-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-methylphenyl)-7,10-difluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc(Cl)ccc1-c1c(C)c2c(c(C)c1[C@H](OC(C)(C)C)C(=O)O)N(S(C)(=O)=O)Cc1c(F)ccc(F)c1-2.

What is the InChIKey of (2S)-2-[2-(4-chloro-2-methylphenyl)-7,10-difluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is KFZXOXMMZBQCBL-MHZLTWQESA-N. The full InChI is InChI=1S/C29H30ClF2NO5S/c1-14-12-17(30)8-9-18(14)22-15(2)23-25-19(20(31)10-11-21(25)32)13-33(39(7,36)37)26(23)16(3)24(22)27(28(34)35)38-29(4,5)6/h8-12,27H,13H2,1-7H3,(H,34,35)/t27-/m0/s1.

What are the key properties of (2S)-2-[2-(4-chloro-2-methylphenyl)-7,10-difluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

(2S)-2-[2-(4-chloro-2-methylphenyl)-7,10-difluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 578.08 g/mol, XLogP of 7.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-(4-chloro-2-methylphenyl)-7,10-difluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118584014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).