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

C32H30FNO5 — CID 25008145

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

[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] furan-2-carboxylate (PubChem CID 25008145) has the molecular formula C32H30FNO5 and a molecular weight of 527.59 g/mol. Its IUPAC name is [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] furan-2-carboxylate.

Molecular Properties

• Compound Name: [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] furan-2-carboxylate
• PubChem CID: 25008145
• Molecular Formula: C32H30FNO5
• Molecular Weight: 527.59 g/mol
• Exact Mass: 527.21
• IUPAC Name: [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] furan-2-carboxylate
• SMILES: COc1cc(OC(=O)c2ccco2)ccc1-c1ccc2c(c1COc1cc(F)ccc1C)C(C)=CC(C)(C)N2
• InChI: InChI=1S/C32H30FNO5/c1-19-8-9-21(33)15-28(19)38-18-25-23(12-13-26-30(25)20(2)17-32(3,4)34-26)24-11-10-22(16-29(24)36-5)39-31(35)27-7-6-14-37-27/h6-17,34H,18H2,1-5H3
• InChIKey: MQHGWZXZNWRXRE-UHFFFAOYSA-N
• XLogP: 7.81
• TPSA: 69.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.59
LogP ≤ 5	7.81
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] furan-2-carboxylate?

The IUPAC name of [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] furan-2-carboxylate (CID 25008145) is [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] furan-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] furan-2-carboxylate?

The canonical SMILES for [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] furan-2-carboxylate is COc1cc(OC(=O)c2ccco2)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] furan-2-carboxylate?

The InChIKey is MQHGWZXZNWRXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FNO5/c1-19-8-9-21(33)15-28(19)38-18-25-23(12-13-26-30(25)20(2)17-32(3,4)34-26)24-11-10-22(16-29(24)36-5)39-31(35)27-7-6-14-37-27/h6-17,34H,18H2,1-5H3.

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

[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] furan-2-carboxylate has a molecular weight of 527.59 g/mol, XLogP of 7.81, 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] furan-2-carboxylate is sourced from PubChem (CID 25008145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).