methyl (4R)-4-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate

C29H23Cl2NO5 — CID 98075052

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

methyl (4R)-4-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate (PubChem CID 98075052) has the molecular formula C29H23Cl2NO5 and a molecular weight of 536.41 g/mol. Its IUPAC name is methyl (4R)-4-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl (4R)-4-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
• PubChem CID: 98075052
• Molecular Formula: C29H23Cl2NO5
• Molecular Weight: 536.41 g/mol
• Exact Mass: 535.10
• IUPAC Name: methyl (4R)-4-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-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]1c1ccc(OCc2ccc(Cl)c(Cl)c2)c(OC)c1
• InChI: InChI=1S/C29H23Cl2NO5/c1-15-24(29(34)36-3)25(26-27(32-15)18-6-4-5-7-19(18)28(26)33)17-9-11-22(23(13-17)35-2)37-14-16-8-10-20(30)21(31)12-16/h4-13,25,32H,14H2,1-3H3/t25-/m0/s1
• InChIKey: UZXDXXACOFSUNW-VWLOTQADSA-N
• XLogP: 6.32
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.41
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate?

The IUPAC name of methyl (4R)-4-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate (CID 98075052) is methyl (4R)-4-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate.

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

The canonical SMILES for methyl (4R)-4-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-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]1c1ccc(OCc2ccc(Cl)c(Cl)c2)c(OC)c1.

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

The InChIKey is UZXDXXACOFSUNW-VWLOTQADSA-N. The full InChI is InChI=1S/C29H23Cl2NO5/c1-15-24(29(34)36-3)25(26-27(32-15)18-6-4-5-7-19(18)28(26)33)17-9-11-22(23(13-17)35-2)37-14-16-8-10-20(30)21(31)12-16/h4-13,25,32H,14H2,1-3H3/t25-/m0/s1.

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

methyl (4R)-4-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate has a molecular weight of 536.41 g/mol, XLogP of 6.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R)-4-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate is sourced from PubChem (CID 98075052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).