8-[(5-fluoro-2-methylphenoxy)methyl]-7-[2-methoxy-4-[1-(propan-2-ylamino)ethenoxy]phenyl]-1,3,3-trimethyl-4H-quinoxalin-2-one;molecular hydrogen

C31H40FN3O4 — CID 143777314

About 8-[(5-fluoro-2-methylphenoxy)methyl]-7-[2-methoxy-4-[1-(propan-2-ylamino)ethenoxy]phenyl]-1,3,3-trimethyl-4H-quinoxalin-2-one;molecular hydrogen

8-[(5-fluoro-2-methylphenoxy)methyl]-7-[2-methoxy-4-[1-(propan-2-ylamino)ethenoxy]phenyl]-1,3,3-trimethyl-4H-quinoxalin-2-one;molecular hydrogen (PubChem CID 143777314) has the molecular formula C31H40FN3O4 and a molecular weight of 537.68 g/mol. Its IUPAC name is 8-[(5-fluoro-2-methylphenoxy)methyl]-7-[2-methoxy-4-[1-(propan-2-ylamino)ethenoxy]phenyl]-1,3,3-trimethyl-4H-quinoxalin-2-one;molecular hydrogen.

Molecular Properties

• Compound Name: 8-[(5-fluoro-2-methylphenoxy)methyl]-7-[2-methoxy-4-[1-(propan-2-ylamino)ethenoxy]phenyl]-1,3,3-trimethyl-4H-quinoxalin-2-one;molecular hydrogen
• PubChem CID: 143777314
• Molecular Formula: C31H40FN3O4
• Molecular Weight: 537.68 g/mol
• Exact Mass: 537.30
• IUPAC Name: 8-[(5-fluoro-2-methylphenoxy)methyl]-7-[2-methoxy-4-[1-(propan-2-ylamino)ethenoxy]phenyl]-1,3,3-trimethyl-4H-quinoxalin-2-one;molecular hydrogen
• SMILES: C=C(NC(C)C)Oc1ccc(-c2ccc3c(c2COc2cc(F)ccc2C)N(C)C(=O)C(C)(C)N3)c(OC)c1.[H][H].[H][H]
• InChI: InChI=1S/C31H36FN3O4.2H2/c1-18(2)33-20(4)39-22-11-12-24(28(16-22)37-8)23-13-14-26-29(35(7)30(36)31(5,6)34-26)25(23)17-38-27-15-21(32)10-9-19(27)3;;/h9-16,18,33-34H,4,17H2,1-3,5-8H3;2*1H
• InChIKey: FOGPVWIENRXRPT-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 72.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.68
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[(5-fluoro-2-methylphenoxy)methyl]-7-[2-methoxy-4-[1-(propan-2-ylamino)ethenoxy]phenyl]-1,3,3-trimethyl-4H-quinoxalin-2-one;molecular hydrogen?

The IUPAC name of 8-[(5-fluoro-2-methylphenoxy)methyl]-7-[2-methoxy-4-[1-(propan-2-ylamino)ethenoxy]phenyl]-1,3,3-trimethyl-4H-quinoxalin-2-one;molecular hydrogen (CID 143777314) is 8-[(5-fluoro-2-methylphenoxy)methyl]-7-[2-methoxy-4-[1-(propan-2-ylamino)ethenoxy]phenyl]-1,3,3-trimethyl-4H-quinoxalin-2-one;molecular hydrogen.

What is the SMILES notation for 8-[(5-fluoro-2-methylphenoxy)methyl]-7-[2-methoxy-4-[1-(propan-2-ylamino)ethenoxy]phenyl]-1,3,3-trimethyl-4H-quinoxalin-2-one;molecular hydrogen?

The canonical SMILES for 8-[(5-fluoro-2-methylphenoxy)methyl]-7-[2-methoxy-4-[1-(propan-2-ylamino)ethenoxy]phenyl]-1,3,3-trimethyl-4H-quinoxalin-2-one;molecular hydrogen is C=C(NC(C)C)Oc1ccc(-c2ccc3c(c2COc2cc(F)ccc2C)N(C)C(=O)C(C)(C)N3)c(OC)c1.[H][H].[H][H].

What is the InChIKey of 8-[(5-fluoro-2-methylphenoxy)methyl]-7-[2-methoxy-4-[1-(propan-2-ylamino)ethenoxy]phenyl]-1,3,3-trimethyl-4H-quinoxalin-2-one;molecular hydrogen?

The InChIKey is FOGPVWIENRXRPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN3O4.2H2/c1-18(2)33-20(4)39-22-11-12-24(28(16-22)37-8)23-13-14-26-29(35(7)30(36)31(5,6)34-26)25(23)17-38-27-15-21(32)10-9-19(27)3;;/h9-16,18,33-34H,4,17H2,1-3,5-8H3;2*1H.

What are the key properties of 8-[(5-fluoro-2-methylphenoxy)methyl]-7-[2-methoxy-4-[1-(propan-2-ylamino)ethenoxy]phenyl]-1,3,3-trimethyl-4H-quinoxalin-2-one;molecular hydrogen?

8-[(5-fluoro-2-methylphenoxy)methyl]-7-[2-methoxy-4-[1-(propan-2-ylamino)ethenoxy]phenyl]-1,3,3-trimethyl-4H-quinoxalin-2-one;molecular hydrogen has a molecular weight of 537.68 g/mol, XLogP of 6.90, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(5-fluoro-2-methylphenoxy)methyl]-7-[2-methoxy-4-[1-(propan-2-ylamino)ethenoxy]phenyl]-1,3,3-trimethyl-4H-quinoxalin-2-one;molecular hydrogen is sourced from PubChem (CID 143777314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).