[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] 2-cyclohexa-1,3-dien-1-ylacetate

C34H35FN2O5 — CID 143777277

About [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] 2-cyclohexa-1,3-dien-1-ylacetate

[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] 2-cyclohexa-1,3-dien-1-ylacetate (PubChem CID 143777277) has the molecular formula C34H35FN2O5 and a molecular weight of 570.66 g/mol. Its IUPAC name is [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] 2-cyclohexa-1,3-dien-1-ylacetate.

Molecular Properties

• Compound Name: [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] 2-cyclohexa-1,3-dien-1-ylacetate
• PubChem CID: 143777277
• Molecular Formula: C34H35FN2O5
• Molecular Weight: 570.66 g/mol
• Exact Mass: 570.25
• IUPAC Name: [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] 2-cyclohexa-1,3-dien-1-ylacetate
• SMILES: COc1cc(OC(=O)CC2=CC=CCC2)ccc1-c1ccc2c(c1COc1cc(F)ccc1C)N(C)C(=O)C(C)(C)N2
• InChI: InChI=1S/C34H35FN2O5/c1-21-11-12-23(35)18-29(21)41-20-27-25(15-16-28-32(27)37(4)33(39)34(2,3)36-28)26-14-13-24(19-30(26)40-5)42-31(38)17-22-9-7-6-8-10-22/h6-7,9,11-16,18-19,36H,8,10,17,20H2,1-5H3
• InChIKey: SYBXVMSWTCGDDL-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.66
LogP ≤ 5	7.13
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-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] 2-cyclohexa-1,3-dien-1-ylacetate?

The IUPAC name of [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] 2-cyclohexa-1,3-dien-1-ylacetate (CID 143777277) is [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] 2-cyclohexa-1,3-dien-1-ylacetate.

What is the SMILES notation for [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] 2-cyclohexa-1,3-dien-1-ylacetate?

The canonical SMILES for [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] 2-cyclohexa-1,3-dien-1-ylacetate is COc1cc(OC(=O)CC2=CC=CCC2)ccc1-c1ccc2c(c1COc1cc(F)ccc1C)N(C)C(=O)C(C)(C)N2.

What is the InChIKey of [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] 2-cyclohexa-1,3-dien-1-ylacetate?

The InChIKey is SYBXVMSWTCGDDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35FN2O5/c1-21-11-12-23(35)18-29(21)41-20-27-25(15-16-28-32(27)37(4)33(39)34(2,3)36-28)26-14-13-24(19-30(26)40-5)42-31(38)17-22-9-7-6-8-10-22/h6-7,9,11-16,18-19,36H,8,10,17,20H2,1-5H3.

What are the key properties of [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] 2-cyclohexa-1,3-dien-1-ylacetate?

[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] 2-cyclohexa-1,3-dien-1-ylacetate has a molecular weight of 570.66 g/mol, XLogP of 7.13, 8 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-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] 2-cyclohexa-1,3-dien-1-ylacetate is sourced from PubChem (CID 143777277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).