2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methoxyphenyl]-3-methoxy-5-(2-methoxyiminopropyl)cyclopent-2-en-1-one

C23H22ClF3N2O5 — CID 153324983

About 2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methoxyphenyl]-3-methoxy-5-(2-methoxyiminopropyl)cyclopent-2-en-1-one

2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methoxyphenyl]-3-methoxy-5-(2-methoxyiminopropyl)cyclopent-2-en-1-one (PubChem CID 153324983) has the molecular formula C23H22ClF3N2O5 and a molecular weight of 498.89 g/mol. Its IUPAC name is 2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methoxyphenyl]-3-methoxy-5-(2-methoxyiminopropyl)cyclopent-2-en-1-one.

Molecular Properties

• Compound Name: 2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methoxyphenyl]-3-methoxy-5-(2-methoxyiminopropyl)cyclopent-2-en-1-one
• PubChem CID: 153324983
• Molecular Formula: C23H22ClF3N2O5
• Molecular Weight: 498.89 g/mol
• Exact Mass: 498.12
• IUPAC Name: 2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methoxyphenyl]-3-methoxy-5-(2-methoxyiminopropyl)cyclopent-2-en-1-one
• SMILES: CON=C(C)CC1CC(OC)=C(c2cc(Oc3ncc(C(F)(F)F)cc3Cl)ccc2OC)C1=O
• InChI: InChI=1S/C23H22ClF3N2O5/c1-12(29-33-4)7-13-8-19(32-3)20(21(13)30)16-10-15(5-6-18(16)31-2)34-22-17(24)9-14(11-28-22)23(25,26)27/h5-6,9-11,13H,7-8H2,1-4H3
• InChIKey: PNJVRZGTVVHSJP-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 79.24 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.89
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methoxyphenyl]-3-methoxy-5-(2-methoxyiminopropyl)cyclopent-2-en-1-one?

The IUPAC name of 2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methoxyphenyl]-3-methoxy-5-(2-methoxyiminopropyl)cyclopent-2-en-1-one (CID 153324983) is 2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methoxyphenyl]-3-methoxy-5-(2-methoxyiminopropyl)cyclopent-2-en-1-one.

What is the SMILES notation for 2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methoxyphenyl]-3-methoxy-5-(2-methoxyiminopropyl)cyclopent-2-en-1-one?

The canonical SMILES for 2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methoxyphenyl]-3-methoxy-5-(2-methoxyiminopropyl)cyclopent-2-en-1-one is CON=C(C)CC1CC(OC)=C(c2cc(Oc3ncc(C(F)(F)F)cc3Cl)ccc2OC)C1=O.

What is the InChIKey of 2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methoxyphenyl]-3-methoxy-5-(2-methoxyiminopropyl)cyclopent-2-en-1-one?

The InChIKey is PNJVRZGTVVHSJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF3N2O5/c1-12(29-33-4)7-13-8-19(32-3)20(21(13)30)16-10-15(5-6-18(16)31-2)34-22-17(24)9-14(11-28-22)23(25,26)27/h5-6,9-11,13H,7-8H2,1-4H3.

What are the key properties of 2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methoxyphenyl]-3-methoxy-5-(2-methoxyiminopropyl)cyclopent-2-en-1-one?

2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methoxyphenyl]-3-methoxy-5-(2-methoxyiminopropyl)cyclopent-2-en-1-one has a molecular weight of 498.89 g/mol, XLogP of 5.91, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methoxyphenyl]-3-methoxy-5-(2-methoxyiminopropyl)cyclopent-2-en-1-one is sourced from PubChem (CID 153324983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).