4-[2-[4-[[3-(2-chlorophenoxy)-2-hydroxypropyl]amino]butoxy]-5-nitrophenyl]-1,2,4-trimethyl-6-(trifluoromethyl)pyridine-3,5-dicarboxylic acid;hydrochloride

C30H34Cl2F3N3O9 — CID 67753618

About 4-[2-[4-[[3-(2-chlorophenoxy)-2-hydroxypropyl]amino]butoxy]-5-nitrophenyl]-1,2,4-trimethyl-6-(trifluoromethyl)pyridine-3,5-dicarboxylic acid;hydrochloride

4-[2-[4-[[3-(2-chlorophenoxy)-2-hydroxypropyl]amino]butoxy]-5-nitrophenyl]-1,2,4-trimethyl-6-(trifluoromethyl)pyridine-3,5-dicarboxylic acid;hydrochloride (PubChem CID 67753618) has the molecular formula C30H34Cl2F3N3O9 and a molecular weight of 708.51 g/mol. Its IUPAC name is 4-[2-[4-[[3-(2-chlorophenoxy)-2-hydroxypropyl]amino]butoxy]-5-nitrophenyl]-1,2,4-trimethyl-6-(trifluoromethyl)pyridine-3,5-dicarboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: 4-[2-[4-[[3-(2-chlorophenoxy)-2-hydroxypropyl]amino]butoxy]-5-nitrophenyl]-1,2,4-trimethyl-6-(trifluoromethyl)pyridine-3,5-dicarboxylic acid;hydrochloride
• PubChem CID: 67753618
• Molecular Formula: C30H34Cl2F3N3O9
• Molecular Weight: 708.51 g/mol
• Exact Mass: 707.16
• IUPAC Name: 4-[2-[4-[[3-(2-chlorophenoxy)-2-hydroxypropyl]amino]butoxy]-5-nitrophenyl]-1,2,4-trimethyl-6-(trifluoromethyl)pyridine-3,5-dicarboxylic acid;hydrochloride
• SMILES: CC1=C(C(=O)O)C(C)(c2cc([N+](=O)[O-])ccc2OCCCCNCC(O)COc2ccccc2Cl)C(C(=O)O)=C(C(F)(F)F)N1C.Cl
• InChI: InChI=1S/C30H33ClF3N3O9.ClH/c1-17-24(27(39)40)29(2,25(28(41)42)26(36(17)3)30(32,33)34)20-14-18(37(43)44)10-11-22(20)45-13-7-6-12-35-15-19(38)16-46-23-9-5-4-8-21(23)31;/h4-5,8-11,14,19,35,38H,6-7,12-13,15-16H2,1-3H3,(H,39,40)(H,41,42);1H
• InChIKey: SLQRUDVIVCJWNB-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 171.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.51
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[[3-(2-chlorophenoxy)-2-hydroxypropyl]amino]butoxy]-5-nitrophenyl]-1,2,4-trimethyl-6-(trifluoromethyl)pyridine-3,5-dicarboxylic acid;hydrochloride?

The IUPAC name of 4-[2-[4-[[3-(2-chlorophenoxy)-2-hydroxypropyl]amino]butoxy]-5-nitrophenyl]-1,2,4-trimethyl-6-(trifluoromethyl)pyridine-3,5-dicarboxylic acid;hydrochloride (CID 67753618) is 4-[2-[4-[[3-(2-chlorophenoxy)-2-hydroxypropyl]amino]butoxy]-5-nitrophenyl]-1,2,4-trimethyl-6-(trifluoromethyl)pyridine-3,5-dicarboxylic acid;hydrochloride.

What is the SMILES notation for 4-[2-[4-[[3-(2-chlorophenoxy)-2-hydroxypropyl]amino]butoxy]-5-nitrophenyl]-1,2,4-trimethyl-6-(trifluoromethyl)pyridine-3,5-dicarboxylic acid;hydrochloride?

The canonical SMILES for 4-[2-[4-[[3-(2-chlorophenoxy)-2-hydroxypropyl]amino]butoxy]-5-nitrophenyl]-1,2,4-trimethyl-6-(trifluoromethyl)pyridine-3,5-dicarboxylic acid;hydrochloride is CC1=C(C(=O)O)C(C)(c2cc([N+](=O)[O-])ccc2OCCCCNCC(O)COc2ccccc2Cl)C(C(=O)O)=C(C(F)(F)F)N1C.Cl.

What is the InChIKey of 4-[2-[4-[[3-(2-chlorophenoxy)-2-hydroxypropyl]amino]butoxy]-5-nitrophenyl]-1,2,4-trimethyl-6-(trifluoromethyl)pyridine-3,5-dicarboxylic acid;hydrochloride?

The InChIKey is SLQRUDVIVCJWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClF3N3O9.ClH/c1-17-24(27(39)40)29(2,25(28(41)42)26(36(17)3)30(32,33)34)20-14-18(37(43)44)10-11-22(20)45-13-7-6-12-35-15-19(38)16-46-23-9-5-4-8-21(23)31;/h4-5,8-11,14,19,35,38H,6-7,12-13,15-16H2,1-3H3,(H,39,40)(H,41,42);1H.

What are the key properties of 4-[2-[4-[[3-(2-chlorophenoxy)-2-hydroxypropyl]amino]butoxy]-5-nitrophenyl]-1,2,4-trimethyl-6-(trifluoromethyl)pyridine-3,5-dicarboxylic acid;hydrochloride?

4-[2-[4-[[3-(2-chlorophenoxy)-2-hydroxypropyl]amino]butoxy]-5-nitrophenyl]-1,2,4-trimethyl-6-(trifluoromethyl)pyridine-3,5-dicarboxylic acid;hydrochloride has a molecular weight of 708.51 g/mol, XLogP of 5.32, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[[3-(2-chlorophenoxy)-2-hydroxypropyl]amino]butoxy]-5-nitrophenyl]-1,2,4-trimethyl-6-(trifluoromethyl)pyridine-3,5-dicarboxylic acid;hydrochloride is sourced from PubChem (CID 67753618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).