methyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[2,2-dimethyl-3-[(2-methyl-6,7-dihydro-5H-quinolin-8-ylidene)amino]oxypropoxy]iminoacetate

C24H26ClF3N4O4 — CID 123212954

About methyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[2,2-dimethyl-3-[(2-methyl-6,7-dihydro-5H-quinolin-8-ylidene)amino]oxypropoxy]iminoacetate

methyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[2,2-dimethyl-3-[(2-methyl-6,7-dihydro-5H-quinolin-8-ylidene)amino]oxypropoxy]iminoacetate (PubChem CID 123212954) has the molecular formula C24H26ClF3N4O4 and a molecular weight of 526.94 g/mol. Its IUPAC name is methyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[2,2-dimethyl-3-[(2-methyl-6,7-dihydro-5H-quinolin-8-ylidene)amino]oxypropoxy]iminoacetate.

Molecular Properties

• Compound Name: methyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[2,2-dimethyl-3-[(2-methyl-6,7-dihydro-5H-quinolin-8-ylidene)amino]oxypropoxy]iminoacetate
• PubChem CID: 123212954
• Molecular Formula: C24H26ClF3N4O4
• Molecular Weight: 526.94 g/mol
• Exact Mass: 526.16
• IUPAC Name: methyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[2,2-dimethyl-3-[(2-methyl-6,7-dihydro-5H-quinolin-8-ylidene)amino]oxypropoxy]iminoacetate
• SMILES: COC(=O)C(=NOCC(C)(C)CON=C1CCCc2ccc(C)nc21)c1ncc(C(F)(F)F)cc1Cl
• InChI: InChI=1S/C24H26ClF3N4O4/c1-14-8-9-15-6-5-7-18(19(15)30-14)31-35-12-23(2,3)13-36-32-21(22(33)34-4)20-17(25)10-16(11-29-20)24(26,27)28/h8-11H,5-7,12-13H2,1-4H3
• InChIKey: GTXGCOGAZIBOMA-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 95.26 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.94
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[2,2-dimethyl-3-[(2-methyl-6,7-dihydro-5H-quinolin-8-ylidene)amino]oxypropoxy]iminoacetate?

The IUPAC name of methyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[2,2-dimethyl-3-[(2-methyl-6,7-dihydro-5H-quinolin-8-ylidene)amino]oxypropoxy]iminoacetate (CID 123212954) is methyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[2,2-dimethyl-3-[(2-methyl-6,7-dihydro-5H-quinolin-8-ylidene)amino]oxypropoxy]iminoacetate.

What is the SMILES notation for methyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[2,2-dimethyl-3-[(2-methyl-6,7-dihydro-5H-quinolin-8-ylidene)amino]oxypropoxy]iminoacetate?

The canonical SMILES for methyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[2,2-dimethyl-3-[(2-methyl-6,7-dihydro-5H-quinolin-8-ylidene)amino]oxypropoxy]iminoacetate is COC(=O)C(=NOCC(C)(C)CON=C1CCCc2ccc(C)nc21)c1ncc(C(F)(F)F)cc1Cl.

What is the InChIKey of methyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[2,2-dimethyl-3-[(2-methyl-6,7-dihydro-5H-quinolin-8-ylidene)amino]oxypropoxy]iminoacetate?

The InChIKey is GTXGCOGAZIBOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClF3N4O4/c1-14-8-9-15-6-5-7-18(19(15)30-14)31-35-12-23(2,3)13-36-32-21(22(33)34-4)20-17(25)10-16(11-29-20)24(26,27)28/h8-11H,5-7,12-13H2,1-4H3.

What are the key properties of methyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[2,2-dimethyl-3-[(2-methyl-6,7-dihydro-5H-quinolin-8-ylidene)amino]oxypropoxy]iminoacetate?

methyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[2,2-dimethyl-3-[(2-methyl-6,7-dihydro-5H-quinolin-8-ylidene)amino]oxypropoxy]iminoacetate has a molecular weight of 526.94 g/mol, XLogP of 5.13, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[2,2-dimethyl-3-[(2-methyl-6,7-dihydro-5H-quinolin-8-ylidene)amino]oxypropoxy]iminoacetate is sourced from PubChem (CID 123212954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).