2-(4-chloro-2-methylphenoxy)propanoic acid;2-chloro-6-nitro-3-phenoxyaniline;2-(5-chloroquinolin-8-yl)oxyacetic acid

C33H28Cl3N3O9 — CID 70137474

About 2-(4-chloro-2-methylphenoxy)propanoic acid;2-chloro-6-nitro-3-phenoxyaniline;2-(5-chloroquinolin-8-yl)oxyacetic acid

2-(4-chloro-2-methylphenoxy)propanoic acid;2-chloro-6-nitro-3-phenoxyaniline;2-(5-chloroquinolin-8-yl)oxyacetic acid (PubChem CID 70137474) has the molecular formula C33H28Cl3N3O9 and a molecular weight of 716.96 g/mol. Its IUPAC name is 2-(4-chloro-2-methylphenoxy)propanoic acid;2-chloro-6-nitro-3-phenoxyaniline;2-(5-chloroquinolin-8-yl)oxyacetic acid.

Molecular Properties

• Compound Name: 2-(4-chloro-2-methylphenoxy)propanoic acid;2-chloro-6-nitro-3-phenoxyaniline;2-(5-chloroquinolin-8-yl)oxyacetic acid
• PubChem CID: 70137474
• Molecular Formula: C33H28Cl3N3O9
• Molecular Weight: 716.96 g/mol
• Exact Mass: 715.09
• IUPAC Name: 2-(4-chloro-2-methylphenoxy)propanoic acid;2-chloro-6-nitro-3-phenoxyaniline;2-(5-chloroquinolin-8-yl)oxyacetic acid
• SMILES: Cc1cc(Cl)ccc1OC(C)C(=O)O.Nc1c([N+](=O)[O-])ccc(Oc2ccccc2)c1Cl.O=C(O)COc1ccc(Cl)c2cccnc12
• InChI: InChI=1S/C12H9ClN2O3.C11H8ClNO3.C10H11ClO3/c13-11-10(18-8-4-2-1-3-5-8)7-6-9(12(11)14)15(16)17;12-8-3-4-9(16-6-10(14)15)11-7(8)2-1-5-13-11;1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h1-7H,14H2;1-5H,6H2,(H,14,15);3-5,7H,1-2H3,(H,12,13)
• InChIKey: SAPMXMCPTAGDPT-UHFFFAOYSA-N
• XLogP: 8.47
• TPSA: 184.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.96
LogP ≤ 5	8.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', '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 2-(4-chloro-2-methylphenoxy)propanoic acid;2-chloro-6-nitro-3-phenoxyaniline;2-(5-chloroquinolin-8-yl)oxyacetic acid?

The IUPAC name of 2-(4-chloro-2-methylphenoxy)propanoic acid;2-chloro-6-nitro-3-phenoxyaniline;2-(5-chloroquinolin-8-yl)oxyacetic acid (CID 70137474) is 2-(4-chloro-2-methylphenoxy)propanoic acid;2-chloro-6-nitro-3-phenoxyaniline;2-(5-chloroquinolin-8-yl)oxyacetic acid.

What is the SMILES notation for 2-(4-chloro-2-methylphenoxy)propanoic acid;2-chloro-6-nitro-3-phenoxyaniline;2-(5-chloroquinolin-8-yl)oxyacetic acid?

The canonical SMILES for 2-(4-chloro-2-methylphenoxy)propanoic acid;2-chloro-6-nitro-3-phenoxyaniline;2-(5-chloroquinolin-8-yl)oxyacetic acid is Cc1cc(Cl)ccc1OC(C)C(=O)O.Nc1c([N+](=O)[O-])ccc(Oc2ccccc2)c1Cl.O=C(O)COc1ccc(Cl)c2cccnc12.

What is the InChIKey of 2-(4-chloro-2-methylphenoxy)propanoic acid;2-chloro-6-nitro-3-phenoxyaniline;2-(5-chloroquinolin-8-yl)oxyacetic acid?

The InChIKey is SAPMXMCPTAGDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O3.C11H8ClNO3.C10H11ClO3/c13-11-10(18-8-4-2-1-3-5-8)7-6-9(12(11)14)15(16)17;12-8-3-4-9(16-6-10(14)15)11-7(8)2-1-5-13-11;1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h1-7H,14H2;1-5H,6H2,(H,14,15);3-5,7H,1-2H3,(H,12,13).

What are the key properties of 2-(4-chloro-2-methylphenoxy)propanoic acid;2-chloro-6-nitro-3-phenoxyaniline;2-(5-chloroquinolin-8-yl)oxyacetic acid?

2-(4-chloro-2-methylphenoxy)propanoic acid;2-chloro-6-nitro-3-phenoxyaniline;2-(5-chloroquinolin-8-yl)oxyacetic acid has a molecular weight of 716.96 g/mol, XLogP of 8.47, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chloro-2-methylphenoxy)propanoic acid;2-chloro-6-nitro-3-phenoxyaniline;2-(5-chloroquinolin-8-yl)oxyacetic acid is sourced from PubChem (CID 70137474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).