4-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]-2,3-difluorobenzoic acid

C29H27Cl2F2N3O3 — CID 67527727

About 4-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]-2,3-difluorobenzoic acid

4-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]-2,3-difluorobenzoic acid (PubChem CID 67527727) has the molecular formula C29H27Cl2F2N3O3 and a molecular weight of 574.46 g/mol. Its IUPAC name is 4-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]-2,3-difluorobenzoic acid.

Molecular Properties

• Compound Name: 4-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]-2,3-difluorobenzoic acid
• PubChem CID: 67527727
• Molecular Formula: C29H27Cl2F2N3O3
• Molecular Weight: 574.46 g/mol
• Exact Mass: 573.14
• IUPAC Name: 4-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]-2,3-difluorobenzoic acid
• SMILES: Cc1cc(OCc2c(C(C)C)cnn2-c2c(Cl)cccc2Cl)ccc1N(C)Cc1ccc(C(=O)O)c(F)c1F
• InChI: InChI=1S/C29H27Cl2F2N3O3/c1-16(2)21-13-34-36(28-22(30)6-5-7-23(28)31)25(21)15-39-19-9-11-24(17(3)12-19)35(4)14-18-8-10-20(29(37)38)27(33)26(18)32/h5-13,16H,14-15H2,1-4H3,(H,37,38)
• InChIKey: FMIGVEFKTWWDKY-UHFFFAOYSA-N
• XLogP: 7.80
• TPSA: 67.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.46
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]-2,3-difluorobenzoic acid?

The IUPAC name of 4-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]-2,3-difluorobenzoic acid (CID 67527727) is 4-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]-2,3-difluorobenzoic acid.

What is the SMILES notation for 4-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]-2,3-difluorobenzoic acid?

The canonical SMILES for 4-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]-2,3-difluorobenzoic acid is Cc1cc(OCc2c(C(C)C)cnn2-c2c(Cl)cccc2Cl)ccc1N(C)Cc1ccc(C(=O)O)c(F)c1F.

What is the InChIKey of 4-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]-2,3-difluorobenzoic acid?

The InChIKey is FMIGVEFKTWWDKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27Cl2F2N3O3/c1-16(2)21-13-34-36(28-22(30)6-5-7-23(28)31)25(21)15-39-19-9-11-24(17(3)12-19)35(4)14-18-8-10-20(29(37)38)27(33)26(18)32/h5-13,16H,14-15H2,1-4H3,(H,37,38).

What are the key properties of 4-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]-2,3-difluorobenzoic acid?

4-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]-2,3-difluorobenzoic acid has a molecular weight of 574.46 g/mol, XLogP of 7.80, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]-2,3-difluorobenzoic acid is sourced from PubChem (CID 67527727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).