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

C30H33ClFNO6S — CID 71575830

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

2-[4-(3-chloro-4-fluorophenyl)-2-(3,4-dihydro-2H-chromen-6-yl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 71575830) has the molecular formula C30H33ClFNO6S and a molecular weight of 590.11 g/mol. Its IUPAC name is 2-[4-(3-chloro-4-fluorophenyl)-2-(3,4-dihydro-2H-chromen-6-yl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-(3-chloro-4-fluorophenyl)-2-(3,4-dihydro-2H-chromen-6-yl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 71575830
• Molecular Formula: C30H33ClFNO6S
• Molecular Weight: 590.11 g/mol
• Exact Mass: 589.17
• IUPAC Name: 2-[4-(3-chloro-4-fluorophenyl)-2-(3,4-dihydro-2H-chromen-6-yl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1c(-c2ccc(F)c(Cl)c2)c(NS(C)(=O)=O)c(C)c(C(OC(C)(C)C)C(=O)O)c1-c1ccc2c(c1)CCCO2
• InChI: InChI=1S/C30H33ClFNO6S/c1-16-24(19-10-12-23-18(14-19)8-7-13-38-23)26(28(29(34)35)39-30(3,4)5)17(2)27(33-40(6,36)37)25(16)20-9-11-22(32)21(31)15-20/h9-12,14-15,28,33H,7-8,13H2,1-6H3,(H,34,35)
• InChIKey: IEWOLOCYKXOPBJ-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 101.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.11
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[4-(3-chloro-4-fluorophenyl)-2-(3,4-dihydro-2H-chromen-6-yl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 71575830) is 2-[4-(3-chloro-4-fluorophenyl)-2-(3,4-dihydro-2H-chromen-6-yl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

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

The canonical SMILES for 2-[4-(3-chloro-4-fluorophenyl)-2-(3,4-dihydro-2H-chromen-6-yl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1c(-c2ccc(F)c(Cl)c2)c(NS(C)(=O)=O)c(C)c(C(OC(C)(C)C)C(=O)O)c1-c1ccc2c(c1)CCCO2.

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

The InChIKey is IEWOLOCYKXOPBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClFNO6S/c1-16-24(19-10-12-23-18(14-19)8-7-13-38-23)26(28(29(34)35)39-30(3,4)5)17(2)27(33-40(6,36)37)25(16)20-9-11-22(32)21(31)15-20/h9-12,14-15,28,33H,7-8,13H2,1-6H3,(H,34,35).

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

2-[4-(3-chloro-4-fluorophenyl)-2-(3,4-dihydro-2H-chromen-6-yl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 590.11 g/mol, XLogP of 7.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(3-chloro-4-fluorophenyl)-2-(3,4-dihydro-2H-chromen-6-yl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 71575830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).