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

C34H31FN2O6 — CID 25008835

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

[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] 3-nitrobenzoate (PubChem CID 25008835) has the molecular formula C34H31FN2O6 and a molecular weight of 582.63 g/mol. Its IUPAC name is [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] 3-nitrobenzoate.

Molecular Properties

• Compound Name: [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] 3-nitrobenzoate
• PubChem CID: 25008835
• Molecular Formula: C34H31FN2O6
• Molecular Weight: 582.63 g/mol
• Exact Mass: 582.22
• IUPAC Name: [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] 3-nitrobenzoate
• SMILES: COc1cc(OC(=O)c2cccc([N+](=O)[O-])c2)ccc1-c1ccc2c(c1COc1cc(F)ccc1C)C(C)=CC(C)(C)N2
• InChI: InChI=1S/C34H31FN2O6/c1-20-9-10-23(35)16-30(20)42-19-28-26(13-14-29-32(28)21(2)18-34(3,4)36-29)27-12-11-25(17-31(27)41-5)43-33(38)22-7-6-8-24(15-22)37(39)40/h6-18,36H,19H2,1-5H3
• InChIKey: WIPJTHVSMLYCFP-UHFFFAOYSA-N
• XLogP: 8.12
• TPSA: 99.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.63
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'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] 3-nitrobenzoate?

The IUPAC name of [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] 3-nitrobenzoate (CID 25008835) is [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] 3-nitrobenzoate.

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

The canonical SMILES for [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] 3-nitrobenzoate is COc1cc(OC(=O)c2cccc([N+](=O)[O-])c2)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] 3-nitrobenzoate?

The InChIKey is WIPJTHVSMLYCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31FN2O6/c1-20-9-10-23(35)16-30(20)42-19-28-26(13-14-29-32(28)21(2)18-34(3,4)36-29)27-12-11-25(17-31(27)41-5)43-33(38)22-7-6-8-24(15-22)37(39)40/h6-18,36H,19H2,1-5H3.

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

[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] 3-nitrobenzoate has a molecular weight of 582.63 g/mol, XLogP of 8.12, 8 rotatable bonds, 1 hydrogen bond donors, and 7 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] 3-nitrobenzoate is sourced from PubChem (CID 25008835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).