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

C33H32FNO4S — CID 25009519

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

[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] 5-methylthiophene-2-carboxylate (PubChem CID 25009519) has the molecular formula C33H32FNO4S and a molecular weight of 557.69 g/mol. Its IUPAC name is [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] 5-methylthiophene-2-carboxylate.

Molecular Properties

• Compound Name: [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] 5-methylthiophene-2-carboxylate
• PubChem CID: 25009519
• Molecular Formula: C33H32FNO4S
• Molecular Weight: 557.69 g/mol
• Exact Mass: 557.20
• IUPAC Name: [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] 5-methylthiophene-2-carboxylate
• SMILES: COc1cc(OC(=O)c2ccc(C)s2)ccc1-c1ccc2c(c1COc1cc(F)ccc1C)C(C)=CC(C)(C)N2
• InChI: InChI=1S/C33H32FNO4S/c1-19-7-9-22(34)15-28(19)38-18-26-24(12-13-27-31(26)20(2)17-33(4,5)35-27)25-11-10-23(16-29(25)37-6)39-32(36)30-14-8-21(3)40-30/h7-17,35H,18H2,1-6H3
• InChIKey: YPLQRWWCGHAEFQ-UHFFFAOYSA-N
• XLogP: 8.59
• TPSA: 56.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.69
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] 5-methylthiophene-2-carboxylate (CID 25009519) is [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] 5-methylthiophene-2-carboxylate.

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

The canonical SMILES for [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] 5-methylthiophene-2-carboxylate is COc1cc(OC(=O)c2ccc(C)s2)ccc1-c1ccc2c(c1COc1cc(F)ccc1C)C(C)=CC(C)(C)N2.

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

The InChIKey is YPLQRWWCGHAEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32FNO4S/c1-19-7-9-22(34)15-28(19)38-18-26-24(12-13-27-31(26)20(2)17-33(4,5)35-27)25-11-10-23(16-29(25)37-6)39-32(36)30-14-8-21(3)40-30/h7-17,35H,18H2,1-6H3.

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

[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] 5-methylthiophene-2-carboxylate has a molecular weight of 557.69 g/mol, XLogP of 8.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] 5-methylthiophene-2-carboxylate is sourced from PubChem (CID 25009519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).