2-[2-(4-chloro-6-fluoro-6-iodocyclohexa-1,3-dien-1-yl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C29H34ClFINO5S — CID 90377360

About 2-[2-(4-chloro-6-fluoro-6-iodocyclohexa-1,3-dien-1-yl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[2-(4-chloro-6-fluoro-6-iodocyclohexa-1,3-dien-1-yl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 90377360) has the molecular formula C29H34ClFINO5S and a molecular weight of 690.02 g/mol. Its IUPAC name is 2-[2-(4-chloro-6-fluoro-6-iodocyclohexa-1,3-dien-1-yl)-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-6-fluoro-6-iodocyclohexa-1,3-dien-1-yl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 90377360
• Molecular Formula: C29H34ClFINO5S
• Molecular Weight: 690.02 g/mol
• Exact Mass: 689.09
• IUPAC Name: 2-[2-(4-chloro-6-fluoro-6-iodocyclohexa-1,3-dien-1-yl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1ccc(-c2c(C)c(C3=CC=C(Cl)CC3(F)I)c(C(OC(C)(C)C)C(=O)O)c(C)c2NS(C)(=O)=O)cc1C
• InChI: InChI=1S/C29H34ClFINO5S/c1-15-9-10-19(13-16(15)2)22-17(3)23(21-12-11-20(30)14-29(21,31)32)24(18(4)25(22)33-39(8,36)37)26(27(34)35)38-28(5,6)7/h9-13,26,33H,14H2,1-8H3,(H,34,35)
• InChIKey: HLZZSLJXPPWWCJ-UHFFFAOYSA-N
• XLogP: 7.91
• TPSA: 92.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.02
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chloro-6-fluoro-6-iodocyclohexa-1,3-dien-1-yl)-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-6-fluoro-6-iodocyclohexa-1,3-dien-1-yl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 90377360) is 2-[2-(4-chloro-6-fluoro-6-iodocyclohexa-1,3-dien-1-yl)-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-6-fluoro-6-iodocyclohexa-1,3-dien-1-yl)-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-6-fluoro-6-iodocyclohexa-1,3-dien-1-yl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ccc(-c2c(C)c(C3=CC=C(Cl)CC3(F)I)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-6-fluoro-6-iodocyclohexa-1,3-dien-1-yl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is HLZZSLJXPPWWCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClFINO5S/c1-15-9-10-19(13-16(15)2)22-17(3)23(21-12-11-20(30)14-29(21,31)32)24(18(4)25(22)33-39(8,36)37)26(27(34)35)38-28(5,6)7/h9-13,26,33H,14H2,1-8H3,(H,34,35).

What are the key properties of 2-[2-(4-chloro-6-fluoro-6-iodocyclohexa-1,3-dien-1-yl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

2-[2-(4-chloro-6-fluoro-6-iodocyclohexa-1,3-dien-1-yl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 690.02 g/mol, XLogP of 7.91, 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-6-fluoro-6-iodocyclohexa-1,3-dien-1-yl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 90377360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).