2-[2-(4-chloro-2-fluorophenyl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C29H33ClFNO5S — CID 90380424

About 2-[2-(4-chloro-2-fluorophenyl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[2-(4-chloro-2-fluorophenyl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 90380424) has the molecular formula C29H33ClFNO5S and a molecular weight of 562.10 g/mol. Its IUPAC name is 2-[2-(4-chloro-2-fluorophenyl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-(4-chloro-2-fluorophenyl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 90380424
• Molecular Formula: C29H33ClFNO5S
• Molecular Weight: 562.10 g/mol
• Exact Mass: 561.18
• IUPAC Name: 2-[2-(4-chloro-2-fluorophenyl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1ccc(-c2c(C)c(-c3ccc(Cl)cc3F)c(C(OC(C)(C)C)C(=O)O)c(C)c2NS(C)(=O)=O)cc1C
• InChI: InChI=1S/C29H33ClFNO5S/c1-15-9-10-19(13-16(15)2)23-17(3)24(21-12-11-20(30)14-22(21)31)25(18(4)26(23)32-38(8,35)36)27(28(33)34)37-29(5,6)7/h9-14,27,32H,1-8H3,(H,33,34)
• InChIKey: CPFBGBCXCRMVBS-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 92.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.10
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chloro-2-fluorophenyl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of 2-[2-(4-chloro-2-fluorophenyl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 90380424) is 2-[2-(4-chloro-2-fluorophenyl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for 2-[2-(4-chloro-2-fluorophenyl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for 2-[2-(4-chloro-2-fluorophenyl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ccc(-c2c(C)c(-c3ccc(Cl)cc3F)c(C(OC(C)(C)C)C(=O)O)c(C)c2NS(C)(=O)=O)cc1C.

What is the InChIKey of 2-[2-(4-chloro-2-fluorophenyl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is CPFBGBCXCRMVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClFNO5S/c1-15-9-10-19(13-16(15)2)23-17(3)24(21-12-11-20(30)14-22(21)31)25(18(4)26(23)32-38(8,35)36)27(28(33)34)37-29(5,6)7/h9-14,27,32H,1-8H3,(H,33,34).

What are the key properties of 2-[2-(4-chloro-2-fluorophenyl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

2-[2-(4-chloro-2-fluorophenyl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 562.10 g/mol, XLogP of 7.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-chloro-2-fluorophenyl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 90380424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).