2-(3,5-dimethylbenzene-6-id-1-yl)-5,7-difluoro-3-methoxyquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium

C23H22F2IrNO3- — CID 59288902

About 2-(3,5-dimethylbenzene-6-id-1-yl)-5,7-difluoro-3-methoxyquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium

2-(3,5-dimethylbenzene-6-id-1-yl)-5,7-difluoro-3-methoxyquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium (PubChem CID 59288902) has the molecular formula C23H22F2IrNO3- and a molecular weight of 590.65 g/mol. Its IUPAC name is 2-(3,5-dimethylbenzene-6-id-1-yl)-5,7-difluoro-3-methoxyquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

• Compound Name: 2-(3,5-dimethylbenzene-6-id-1-yl)-5,7-difluoro-3-methoxyquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
• PubChem CID: 59288902
• Molecular Formula: C23H22F2IrNO3-
• Molecular Weight: 590.65 g/mol
• Exact Mass: 591.12
• IUPAC Name: 2-(3,5-dimethylbenzene-6-id-1-yl)-5,7-difluoro-3-methoxyquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
• SMILES: CC(=O)/C=C(/C)O.COc1cc2c(F)cc(F)cc2nc1-c1[c-]c(C)cc(C)c1.[Ir]
• InChI: InChI=1S/C18H14F2NO.C5H8O2.Ir/c1-10-4-11(2)6-12(5-10)18-17(22-3)9-14-15(20)7-13(19)8-16(14)21-18;1-4(6)3-5(2)7;/h4-5,7-9H,1-3H3;3,6H,1-2H3;/q-1;;/b;4-3-
• InChIKey: SKBMFVILNSJKJX-LWFKIUJUSA-N
• XLogP: 5.64
• TPSA: 59.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.65
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylbenzene-6-id-1-yl)-5,7-difluoro-3-methoxyquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium?

The IUPAC name of 2-(3,5-dimethylbenzene-6-id-1-yl)-5,7-difluoro-3-methoxyquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium (CID 59288902) is 2-(3,5-dimethylbenzene-6-id-1-yl)-5,7-difluoro-3-methoxyquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium.

What is the SMILES notation for 2-(3,5-dimethylbenzene-6-id-1-yl)-5,7-difluoro-3-methoxyquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium?

The canonical SMILES for 2-(3,5-dimethylbenzene-6-id-1-yl)-5,7-difluoro-3-methoxyquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium is CC(=O)/C=C(/C)O.COc1cc2c(F)cc(F)cc2nc1-c1[c-]c(C)cc(C)c1.[Ir].

What is the InChIKey of 2-(3,5-dimethylbenzene-6-id-1-yl)-5,7-difluoro-3-methoxyquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium?

The InChIKey is SKBMFVILNSJKJX-LWFKIUJUSA-N. The full InChI is InChI=1S/C18H14F2NO.C5H8O2.Ir/c1-10-4-11(2)6-12(5-10)18-17(22-3)9-14-15(20)7-13(19)8-16(14)21-18;1-4(6)3-5(2)7;/h4-5,7-9H,1-3H3;3,6H,1-2H3;/q-1;;/b;4-3-;.

What are the key properties of 2-(3,5-dimethylbenzene-6-id-1-yl)-5,7-difluoro-3-methoxyquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium?

2-(3,5-dimethylbenzene-6-id-1-yl)-5,7-difluoro-3-methoxyquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 590.65 g/mol, XLogP of 5.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,5-dimethylbenzene-6-id-1-yl)-5,7-difluoro-3-methoxyquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 59288902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).