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

C35H36FNO4 — CID 58026832

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

5-[(5-fluoro-2-methylphenoxy)methyl]-6-[2-methoxy-5-[(4-methoxyphenyl)methoxy]phenyl]-2,2,4-trimethyl-1H-quinoline (PubChem CID 58026832) has the molecular formula C35H36FNO4 and a molecular weight of 553.67 g/mol. Its IUPAC name is 5-[(5-fluoro-2-methylphenoxy)methyl]-6-[2-methoxy-5-[(4-methoxyphenyl)methoxy]phenyl]-2,2,4-trimethyl-1H-quinoline.

Molecular Properties

• Compound Name: 5-[(5-fluoro-2-methylphenoxy)methyl]-6-[2-methoxy-5-[(4-methoxyphenyl)methoxy]phenyl]-2,2,4-trimethyl-1H-quinoline
• PubChem CID: 58026832
• Molecular Formula: C35H36FNO4
• Molecular Weight: 553.67 g/mol
• Exact Mass: 553.26
• IUPAC Name: 5-[(5-fluoro-2-methylphenoxy)methyl]-6-[2-methoxy-5-[(4-methoxyphenyl)methoxy]phenyl]-2,2,4-trimethyl-1H-quinoline
• SMILES: COc1ccc(COc2ccc(OC)c(-c3ccc4c(c3COc3cc(F)ccc3C)C(C)=CC(C)(C)N4)c2)cc1
• InChI: InChI=1S/C35H36FNO4/c1-22-7-10-25(36)17-33(22)41-21-30-28(14-15-31-34(30)23(2)19-35(3,4)37-31)29-18-27(13-16-32(29)39-6)40-20-24-8-11-26(38-5)12-9-24/h7-19,37H,20-21H2,1-6H3
• InChIKey: CLQFAFMODPFRHG-UHFFFAOYSA-N
• XLogP: 8.58
• TPSA: 48.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.67
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 5-[(5-fluoro-2-methylphenoxy)methyl]-6-[2-methoxy-5-[(4-methoxyphenyl)methoxy]phenyl]-2,2,4-trimethyl-1H-quinoline (CID 58026832) is 5-[(5-fluoro-2-methylphenoxy)methyl]-6-[2-methoxy-5-[(4-methoxyphenyl)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-methoxyphenyl)methoxy]phenyl]-2,2,4-trimethyl-1H-quinoline?

The canonical SMILES for 5-[(5-fluoro-2-methylphenoxy)methyl]-6-[2-methoxy-5-[(4-methoxyphenyl)methoxy]phenyl]-2,2,4-trimethyl-1H-quinoline is COc1ccc(COc2ccc(OC)c(-c3ccc4c(c3COc3cc(F)ccc3C)C(C)=CC(C)(C)N4)c2)cc1.

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

The InChIKey is CLQFAFMODPFRHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36FNO4/c1-22-7-10-25(36)17-33(22)41-21-30-28(14-15-31-34(30)23(2)19-35(3,4)37-31)29-18-27(13-16-32(29)39-6)40-20-24-8-11-26(38-5)12-9-24/h7-19,37H,20-21H2,1-6H3.

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

5-[(5-fluoro-2-methylphenoxy)methyl]-6-[2-methoxy-5-[(4-methoxyphenyl)methoxy]phenyl]-2,2,4-trimethyl-1H-quinoline has a molecular weight of 553.67 g/mol, XLogP of 8.58, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(5-fluoro-2-methylphenoxy)methyl]-6-[2-methoxy-5-[(4-methoxyphenyl)methoxy]phenyl]-2,2,4-trimethyl-1H-quinoline is sourced from PubChem (CID 58026832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).