2-[4-[3-[3-[4-(2-carboxyethyl)-2,6-dichlorophenoxy]propylsulfonyl]propoxy]-3-(trifluoromethyl)anilino]benzoic acid

C29H28Cl2F3NO8S — CID 170371282

About 2-[4-[3-[3-[4-(2-carboxyethyl)-2,6-dichlorophenoxy]propylsulfonyl]propoxy]-3-(trifluoromethyl)anilino]benzoic acid

2-[4-[3-[3-[4-(2-carboxyethyl)-2,6-dichlorophenoxy]propylsulfonyl]propoxy]-3-(trifluoromethyl)anilino]benzoic acid (PubChem CID 170371282) has the molecular formula C29H28Cl2F3NO8S and a molecular weight of 678.51 g/mol. Its IUPAC name is 2-[4-[3-[3-[4-(2-carboxyethyl)-2,6-dichlorophenoxy]propylsulfonyl]propoxy]-3-(trifluoromethyl)anilino]benzoic acid.

Molecular Properties

• Compound Name: 2-[4-[3-[3-[4-(2-carboxyethyl)-2,6-dichlorophenoxy]propylsulfonyl]propoxy]-3-(trifluoromethyl)anilino]benzoic acid
• PubChem CID: 170371282
• Molecular Formula: C29H28Cl2F3NO8S
• Molecular Weight: 678.51 g/mol
• Exact Mass: 677.09
• IUPAC Name: 2-[4-[3-[3-[4-(2-carboxyethyl)-2,6-dichlorophenoxy]propylsulfonyl]propoxy]-3-(trifluoromethyl)anilino]benzoic acid
• SMILES: O=C(O)CCc1cc(Cl)c(OCCCS(=O)(=O)CCCOc2ccc(Nc3ccccc3C(=O)O)cc2C(F)(F)F)c(Cl)c1
• InChI: InChI=1S/C29H28Cl2F3NO8S/c30-22-15-18(7-10-26(36)37)16-23(31)27(22)43-12-4-14-44(40,41)13-3-11-42-25-9-8-19(17-21(25)29(32,33)34)35-24-6-2-1-5-20(24)28(38)39/h1-2,5-6,8-9,15-17,35H,3-4,7,10-14H2,(H,36,37)(H,38,39)
• InChIKey: YZIICEAWZKKOPP-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 139.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.51
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[3-[4-(2-carboxyethyl)-2,6-dichlorophenoxy]propylsulfonyl]propoxy]-3-(trifluoromethyl)anilino]benzoic acid?

The IUPAC name of 2-[4-[3-[3-[4-(2-carboxyethyl)-2,6-dichlorophenoxy]propylsulfonyl]propoxy]-3-(trifluoromethyl)anilino]benzoic acid (CID 170371282) is 2-[4-[3-[3-[4-(2-carboxyethyl)-2,6-dichlorophenoxy]propylsulfonyl]propoxy]-3-(trifluoromethyl)anilino]benzoic acid.

What is the SMILES notation for 2-[4-[3-[3-[4-(2-carboxyethyl)-2,6-dichlorophenoxy]propylsulfonyl]propoxy]-3-(trifluoromethyl)anilino]benzoic acid?

The canonical SMILES for 2-[4-[3-[3-[4-(2-carboxyethyl)-2,6-dichlorophenoxy]propylsulfonyl]propoxy]-3-(trifluoromethyl)anilino]benzoic acid is O=C(O)CCc1cc(Cl)c(OCCCS(=O)(=O)CCCOc2ccc(Nc3ccccc3C(=O)O)cc2C(F)(F)F)c(Cl)c1.

What is the InChIKey of 2-[4-[3-[3-[4-(2-carboxyethyl)-2,6-dichlorophenoxy]propylsulfonyl]propoxy]-3-(trifluoromethyl)anilino]benzoic acid?

The InChIKey is YZIICEAWZKKOPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28Cl2F3NO8S/c30-22-15-18(7-10-26(36)37)16-23(31)27(22)43-12-4-14-44(40,41)13-3-11-42-25-9-8-19(17-21(25)29(32,33)34)35-24-6-2-1-5-20(24)28(38)39/h1-2,5-6,8-9,15-17,35H,3-4,7,10-14H2,(H,36,37)(H,38,39).

What are the key properties of 2-[4-[3-[3-[4-(2-carboxyethyl)-2,6-dichlorophenoxy]propylsulfonyl]propoxy]-3-(trifluoromethyl)anilino]benzoic acid?

2-[4-[3-[3-[4-(2-carboxyethyl)-2,6-dichlorophenoxy]propylsulfonyl]propoxy]-3-(trifluoromethyl)anilino]benzoic acid has a molecular weight of 678.51 g/mol, XLogP of 7.12, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[3-[4-(2-carboxyethyl)-2,6-dichlorophenoxy]propylsulfonyl]propoxy]-3-(trifluoromethyl)anilino]benzoic acid is sourced from PubChem (CID 170371282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).