3-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-4-methoxyphenol

C27H28FNO3 — CID 16660653

About 3-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-4-methoxyphenol

3-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-4-methoxyphenol (PubChem CID 16660653) has the molecular formula C27H28FNO3 and a molecular weight of 433.52 g/mol. Its IUPAC name is 3-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-4-methoxyphenol.

Molecular Properties

• Compound Name: 3-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-4-methoxyphenol
• PubChem CID: 16660653
• Molecular Formula: C27H28FNO3
• Molecular Weight: 433.52 g/mol
• Exact Mass: 433.21
• IUPAC Name: 3-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-4-methoxyphenol
• SMILES: COc1ccc(O)cc1-c1ccc2c(c1COc1cc(F)ccc1C)C(C)=CC(C)(C)N2
• InChI: InChI=1S/C27H28FNO3/c1-16-6-7-18(28)12-25(16)32-15-22-20(21-13-19(30)8-11-24(21)31-5)9-10-23-26(22)17(2)14-27(3,4)29-23/h6-14,29-30H,15H2,1-5H3
• InChIKey: DKPRFEJPLCDPFD-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 50.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.52
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-4-methoxyphenol?

The IUPAC name of 3-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-4-methoxyphenol (CID 16660653) is 3-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-4-methoxyphenol.

What is the SMILES notation for 3-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-4-methoxyphenol?

The canonical SMILES for 3-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-4-methoxyphenol is COc1ccc(O)cc1-c1ccc2c(c1COc1cc(F)ccc1C)C(C)=CC(C)(C)N2.

What is the InChIKey of 3-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-4-methoxyphenol?

The InChIKey is DKPRFEJPLCDPFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FNO3/c1-16-6-7-18(28)12-25(16)32-15-22-20(21-13-19(30)8-11-24(21)31-5)9-10-23-26(22)17(2)14-27(3,4)29-23/h6-14,29-30H,15H2,1-5H3.

What are the key properties of 3-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-4-methoxyphenol?

3-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-4-methoxyphenol has a molecular weight of 433.52 g/mol, XLogP of 6.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-4-methoxyphenol is sourced from PubChem (CID 16660653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).