5-[(5-fluoro-2-methylphenoxy)methyl]-6-[2-methoxy-5-[(4-methylphenyl)methoxy]phenyl]-2,2,4-trimethyl-1H-quinoline

C35H36FNO3 — CID 58026961

About 5-[(5-fluoro-2-methylphenoxy)methyl]-6-[2-methoxy-5-[(4-methylphenyl)methoxy]phenyl]-2,2,4-trimethyl-1H-quinoline

5-[(5-fluoro-2-methylphenoxy)methyl]-6-[2-methoxy-5-[(4-methylphenyl)methoxy]phenyl]-2,2,4-trimethyl-1H-quinoline (PubChem CID 58026961) has the molecular formula C35H36FNO3 and a molecular weight of 537.68 g/mol. Its IUPAC name is 5-[(5-fluoro-2-methylphenoxy)methyl]-6-[2-methoxy-5-[(4-methylphenyl)methoxy]phenyl]-2,2,4-trimethyl-1H-quinoline.

Molecular Properties

• Compound Name: 5-[(5-fluoro-2-methylphenoxy)methyl]-6-[2-methoxy-5-[(4-methylphenyl)methoxy]phenyl]-2,2,4-trimethyl-1H-quinoline
• PubChem CID: 58026961
• Molecular Formula: C35H36FNO3
• Molecular Weight: 537.68 g/mol
• Exact Mass: 537.27
• IUPAC Name: 5-[(5-fluoro-2-methylphenoxy)methyl]-6-[2-methoxy-5-[(4-methylphenyl)methoxy]phenyl]-2,2,4-trimethyl-1H-quinoline
• SMILES: COc1ccc(OCc2ccc(C)cc2)cc1-c1ccc2c(c1COc1cc(F)ccc1C)C(C)=CC(C)(C)N2
• InChI: InChI=1S/C35H36FNO3/c1-22-7-10-25(11-8-22)20-39-27-13-16-32(38-6)29(18-27)28-14-15-31-34(24(3)19-35(4,5)37-31)30(28)21-40-33-17-26(36)12-9-23(33)2/h7-19,37H,20-21H2,1-6H3
• InChIKey: OHVVIUNHTLALEW-UHFFFAOYSA-N
• XLogP: 8.88
• TPSA: 39.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.68
LogP ≤ 5	8.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[(5-fluoro-2-methylphenoxy)methyl]-6-[2-methoxy-5-[(4-methylphenyl)methoxy]phenyl]-2,2,4-trimethyl-1H-quinoline?

The IUPAC name of 5-[(5-fluoro-2-methylphenoxy)methyl]-6-[2-methoxy-5-[(4-methylphenyl)methoxy]phenyl]-2,2,4-trimethyl-1H-quinoline (CID 58026961) is 5-[(5-fluoro-2-methylphenoxy)methyl]-6-[2-methoxy-5-[(4-methylphenyl)methoxy]phenyl]-2,2,4-trimethyl-1H-quinoline.

What is the SMILES notation for 5-[(5-fluoro-2-methylphenoxy)methyl]-6-[2-methoxy-5-[(4-methylphenyl)methoxy]phenyl]-2,2,4-trimethyl-1H-quinoline?

The canonical SMILES for 5-[(5-fluoro-2-methylphenoxy)methyl]-6-[2-methoxy-5-[(4-methylphenyl)methoxy]phenyl]-2,2,4-trimethyl-1H-quinoline is COc1ccc(OCc2ccc(C)cc2)cc1-c1ccc2c(c1COc1cc(F)ccc1C)C(C)=CC(C)(C)N2.

What is the InChIKey of 5-[(5-fluoro-2-methylphenoxy)methyl]-6-[2-methoxy-5-[(4-methylphenyl)methoxy]phenyl]-2,2,4-trimethyl-1H-quinoline?

The InChIKey is OHVVIUNHTLALEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36FNO3/c1-22-7-10-25(11-8-22)20-39-27-13-16-32(38-6)29(18-27)28-14-15-31-34(24(3)19-35(4,5)37-31)30(28)21-40-33-17-26(36)12-9-23(33)2/h7-19,37H,20-21H2,1-6H3.

What are the key properties of 5-[(5-fluoro-2-methylphenoxy)methyl]-6-[2-methoxy-5-[(4-methylphenyl)methoxy]phenyl]-2,2,4-trimethyl-1H-quinoline?

5-[(5-fluoro-2-methylphenoxy)methyl]-6-[2-methoxy-5-[(4-methylphenyl)methoxy]phenyl]-2,2,4-trimethyl-1H-quinoline has a molecular weight of 537.68 g/mol, XLogP of 8.88, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(5-fluoro-2-methylphenoxy)methyl]-6-[2-methoxy-5-[(4-methylphenyl)methoxy]phenyl]-2,2,4-trimethyl-1H-quinoline is sourced from PubChem (CID 58026961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).