2-[4-(3,4-dimethylphenyl)-3-(methanesulfonamido)-2,5-dimethyl-6-(5-methyl-3,4-dihydro-2H-chromen-6-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C33H41NO6S — CID 86575523

About 2-[4-(3,4-dimethylphenyl)-3-(methanesulfonamido)-2,5-dimethyl-6-(5-methyl-3,4-dihydro-2H-chromen-6-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[4-(3,4-dimethylphenyl)-3-(methanesulfonamido)-2,5-dimethyl-6-(5-methyl-3,4-dihydro-2H-chromen-6-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 86575523) has the molecular formula C33H41NO6S and a molecular weight of 579.76 g/mol. Its IUPAC name is 2-[4-(3,4-dimethylphenyl)-3-(methanesulfonamido)-2,5-dimethyl-6-(5-methyl-3,4-dihydro-2H-chromen-6-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-(3,4-dimethylphenyl)-3-(methanesulfonamido)-2,5-dimethyl-6-(5-methyl-3,4-dihydro-2H-chromen-6-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 86575523
• Molecular Formula: C33H41NO6S
• Molecular Weight: 579.76 g/mol
• Exact Mass: 579.27
• IUPAC Name: 2-[4-(3,4-dimethylphenyl)-3-(methanesulfonamido)-2,5-dimethyl-6-(5-methyl-3,4-dihydro-2H-chromen-6-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1ccc(-c2c(C)c(-c3ccc4c(c3C)CCCO4)c(C(OC(C)(C)C)C(=O)O)c(C)c2NS(C)(=O)=O)cc1C
• InChI: InChI=1S/C33H41NO6S/c1-18-12-13-23(17-19(18)2)27-21(4)28(25-14-15-26-24(20(25)3)11-10-16-39-26)29(22(5)30(27)34-41(9,37)38)31(32(35)36)40-33(6,7)8/h12-15,17,31,34H,10-11,16H2,1-9H3,(H,35,36)
• InChIKey: JCQVWFOOYKCORR-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 101.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.76
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dimethylphenyl)-3-(methanesulfonamido)-2,5-dimethyl-6-(5-methyl-3,4-dihydro-2H-chromen-6-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of 2-[4-(3,4-dimethylphenyl)-3-(methanesulfonamido)-2,5-dimethyl-6-(5-methyl-3,4-dihydro-2H-chromen-6-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 86575523) is 2-[4-(3,4-dimethylphenyl)-3-(methanesulfonamido)-2,5-dimethyl-6-(5-methyl-3,4-dihydro-2H-chromen-6-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for 2-[4-(3,4-dimethylphenyl)-3-(methanesulfonamido)-2,5-dimethyl-6-(5-methyl-3,4-dihydro-2H-chromen-6-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for 2-[4-(3,4-dimethylphenyl)-3-(methanesulfonamido)-2,5-dimethyl-6-(5-methyl-3,4-dihydro-2H-chromen-6-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ccc(-c2c(C)c(-c3ccc4c(c3C)CCCO4)c(C(OC(C)(C)C)C(=O)O)c(C)c2NS(C)(=O)=O)cc1C.

What is the InChIKey of 2-[4-(3,4-dimethylphenyl)-3-(methanesulfonamido)-2,5-dimethyl-6-(5-methyl-3,4-dihydro-2H-chromen-6-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is JCQVWFOOYKCORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41NO6S/c1-18-12-13-23(17-19(18)2)27-21(4)28(25-14-15-26-24(20(25)3)11-10-16-39-26)29(22(5)30(27)34-41(9,37)38)31(32(35)36)40-33(6,7)8/h12-15,17,31,34H,10-11,16H2,1-9H3,(H,35,36).

What are the key properties of 2-[4-(3,4-dimethylphenyl)-3-(methanesulfonamido)-2,5-dimethyl-6-(5-methyl-3,4-dihydro-2H-chromen-6-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

2-[4-(3,4-dimethylphenyl)-3-(methanesulfonamido)-2,5-dimethyl-6-(5-methyl-3,4-dihydro-2H-chromen-6-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 579.76 g/mol, XLogP of 7.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(3,4-dimethylphenyl)-3-(methanesulfonamido)-2,5-dimethyl-6-(5-methyl-3,4-dihydro-2H-chromen-6-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 86575523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).