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

C28H29ClFNO6S — CID 118584020

About (2S)-2-[2-(4-chloro-2-hydroxyphenyl)-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-hydroxyphenyl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118584020) has the molecular formula C28H29ClFNO6S and a molecular weight of 562.06 g/mol. Its IUPAC name is (2S)-2-[2-(4-chloro-2-hydroxyphenyl)-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-hydroxyphenyl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 118584020
• Molecular Formula: C28H29ClFNO6S
• Molecular Weight: 562.06 g/mol
• Exact Mass: 561.14
• IUPAC Name: (2S)-2-[2-(4-chloro-2-hydroxyphenyl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1c(-c2ccc(Cl)cc2O)c([C@H](OC(C)(C)C)C(=O)O)c(C)c2c1-c1c(F)cccc1CN2S(C)(=O)=O
• InChI: InChI=1S/C28H29ClFNO6S/c1-14-21(18-11-10-17(29)12-20(18)32)23(26(27(33)34)37-28(3,4)5)15(2)25-22(14)24-16(8-7-9-19(24)30)13-31(25)38(6,35)36/h7-12,26,32H,13H2,1-6H3,(H,33,34)/t26-/m0/s1
• InChIKey: NEHOWQMYVXXONF-SANMLTNESA-N
• XLogP: 6.36
• TPSA: 104.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.06
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(4-chloro-2-hydroxyphenyl)-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-hydroxyphenyl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118584020) is (2S)-2-[2-(4-chloro-2-hydroxyphenyl)-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-hydroxyphenyl)-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-hydroxyphenyl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1c(-c2ccc(Cl)cc2O)c([C@H](OC(C)(C)C)C(=O)O)c(C)c2c1-c1c(F)cccc1CN2S(C)(=O)=O.

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

The InChIKey is NEHOWQMYVXXONF-SANMLTNESA-N. The full InChI is InChI=1S/C28H29ClFNO6S/c1-14-21(18-11-10-17(29)12-20(18)32)23(26(27(33)34)37-28(3,4)5)15(2)25-22(14)24-16(8-7-9-19(24)30)13-31(25)38(6,35)36/h7-12,26,32H,13H2,1-6H3,(H,33,34)/t26-/m0/s1.

What are the key properties of (2S)-2-[2-(4-chloro-2-hydroxyphenyl)-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-hydroxyphenyl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 562.06 g/mol, XLogP of 6.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-(4-chloro-2-hydroxyphenyl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118584020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).