7-[4-(3,3-dimethyl-2-oxobutoxy)-2-methoxyphenyl]-8-[(5-fluoro-2-methylphenoxy)methyl]-1,3,3-trimethyl-4H-quinoxalin-2-one

C32H37FN2O5 — CID 126639066

About 7-[4-(3,3-dimethyl-2-oxobutoxy)-2-methoxyphenyl]-8-[(5-fluoro-2-methylphenoxy)methyl]-1,3,3-trimethyl-4H-quinoxalin-2-one

7-[4-(3,3-dimethyl-2-oxobutoxy)-2-methoxyphenyl]-8-[(5-fluoro-2-methylphenoxy)methyl]-1,3,3-trimethyl-4H-quinoxalin-2-one (PubChem CID 126639066) has the molecular formula C32H37FN2O5 and a molecular weight of 548.66 g/mol. Its IUPAC name is 7-[4-(3,3-dimethyl-2-oxobutoxy)-2-methoxyphenyl]-8-[(5-fluoro-2-methylphenoxy)methyl]-1,3,3-trimethyl-4H-quinoxalin-2-one.

Molecular Properties

• Compound Name: 7-[4-(3,3-dimethyl-2-oxobutoxy)-2-methoxyphenyl]-8-[(5-fluoro-2-methylphenoxy)methyl]-1,3,3-trimethyl-4H-quinoxalin-2-one
• PubChem CID: 126639066
• Molecular Formula: C32H37FN2O5
• Molecular Weight: 548.66 g/mol
• Exact Mass: 548.27
• IUPAC Name: 7-[4-(3,3-dimethyl-2-oxobutoxy)-2-methoxyphenyl]-8-[(5-fluoro-2-methylphenoxy)methyl]-1,3,3-trimethyl-4H-quinoxalin-2-one
• SMILES: COc1cc(OCC(=O)C(C)(C)C)ccc1-c1ccc2c(c1COc1cc(F)ccc1C)N(C)C(=O)C(C)(C)N2
• InChI: InChI=1S/C32H37FN2O5/c1-19-9-10-20(33)15-26(19)40-17-24-22(13-14-25-29(24)35(7)30(37)32(5,6)34-25)23-12-11-21(16-27(23)38-8)39-18-28(36)31(2,3)4/h9-16,34H,17-18H2,1-8H3
• InChIKey: JMJGMSNLCYQTJH-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.66
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-[4-(3,3-dimethyl-2-oxobutoxy)-2-methoxyphenyl]-8-[(5-fluoro-2-methylphenoxy)methyl]-1,3,3-trimethyl-4H-quinoxalin-2-one?

The IUPAC name of 7-[4-(3,3-dimethyl-2-oxobutoxy)-2-methoxyphenyl]-8-[(5-fluoro-2-methylphenoxy)methyl]-1,3,3-trimethyl-4H-quinoxalin-2-one (CID 126639066) is 7-[4-(3,3-dimethyl-2-oxobutoxy)-2-methoxyphenyl]-8-[(5-fluoro-2-methylphenoxy)methyl]-1,3,3-trimethyl-4H-quinoxalin-2-one.

What is the SMILES notation for 7-[4-(3,3-dimethyl-2-oxobutoxy)-2-methoxyphenyl]-8-[(5-fluoro-2-methylphenoxy)methyl]-1,3,3-trimethyl-4H-quinoxalin-2-one?

The canonical SMILES for 7-[4-(3,3-dimethyl-2-oxobutoxy)-2-methoxyphenyl]-8-[(5-fluoro-2-methylphenoxy)methyl]-1,3,3-trimethyl-4H-quinoxalin-2-one is COc1cc(OCC(=O)C(C)(C)C)ccc1-c1ccc2c(c1COc1cc(F)ccc1C)N(C)C(=O)C(C)(C)N2.

What is the InChIKey of 7-[4-(3,3-dimethyl-2-oxobutoxy)-2-methoxyphenyl]-8-[(5-fluoro-2-methylphenoxy)methyl]-1,3,3-trimethyl-4H-quinoxalin-2-one?

The InChIKey is JMJGMSNLCYQTJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37FN2O5/c1-19-9-10-20(33)15-26(19)40-17-24-22(13-14-25-29(24)35(7)30(37)32(5,6)34-25)23-12-11-21(16-27(23)38-8)39-18-28(36)31(2,3)4/h9-16,34H,17-18H2,1-8H3.

What are the key properties of 7-[4-(3,3-dimethyl-2-oxobutoxy)-2-methoxyphenyl]-8-[(5-fluoro-2-methylphenoxy)methyl]-1,3,3-trimethyl-4H-quinoxalin-2-one?

7-[4-(3,3-dimethyl-2-oxobutoxy)-2-methoxyphenyl]-8-[(5-fluoro-2-methylphenoxy)methyl]-1,3,3-trimethyl-4H-quinoxalin-2-one has a molecular weight of 548.66 g/mol, XLogP of 6.55, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-(3,3-dimethyl-2-oxobutoxy)-2-methoxyphenyl]-8-[(5-fluoro-2-methylphenoxy)methyl]-1,3,3-trimethyl-4H-quinoxalin-2-one is sourced from PubChem (CID 126639066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).