methyl (4R)-4-[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate

C28H20Cl2FNO4 — CID 98122564

About methyl (4R)-4-[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate

methyl (4R)-4-[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate (PubChem CID 98122564) has the molecular formula C28H20Cl2FNO4 and a molecular weight of 524.38 g/mol. Its IUPAC name is methyl (4R)-4-[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl (4R)-4-[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
• PubChem CID: 98122564
• Molecular Formula: C28H20Cl2FNO4
• Molecular Weight: 524.38 g/mol
• Exact Mass: 523.08
• IUPAC Name: methyl (4R)-4-[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
• SMILES: COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(Cl)c(OCc2ccc(F)cc2)c(Cl)c1
• InChI: InChI=1S/C28H20Cl2FNO4/c1-14-22(28(34)35-2)23(24-25(32-14)18-5-3-4-6-19(18)26(24)33)16-11-20(29)27(21(30)12-16)36-13-15-7-9-17(31)10-8-15/h3-12,23,32H,13H2,1-2H3/t23-/m0/s1
• InChIKey: GFVODGLKMUNRLN-QHCPKHFHSA-N
• XLogP: 6.45
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.38
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dhp_keto_A(9)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate?

The IUPAC name of methyl (4R)-4-[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate (CID 98122564) is methyl (4R)-4-[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate.

What is the SMILES notation for methyl (4R)-4-[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate?

The canonical SMILES for methyl (4R)-4-[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate is COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(Cl)c(OCc2ccc(F)cc2)c(Cl)c1.

What is the InChIKey of methyl (4R)-4-[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate?

The InChIKey is GFVODGLKMUNRLN-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H20Cl2FNO4/c1-14-22(28(34)35-2)23(24-25(32-14)18-5-3-4-6-19(18)26(24)33)16-11-20(29)27(21(30)12-16)36-13-15-7-9-17(31)10-8-15/h3-12,23,32H,13H2,1-2H3/t23-/m0/s1.

What are the key properties of methyl (4R)-4-[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate?

methyl (4R)-4-[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate has a molecular weight of 524.38 g/mol, XLogP of 6.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R)-4-[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate is sourced from PubChem (CID 98122564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).