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

C26H26FN3O5 — CID 24780707

IUPAC7-(4-fluoro-2-methoxyphenyl)-1,3,3-trimethyl-8-[(2-methyl-5-nitrophenoxy)methyl]-4H-quinoxalin-2-one
SMILESCOc1cc(F)ccc1-c1ccc2c(c1COc1cc([N+](=O)[O-])ccc1C)N(C)C(=O)C(C)(C)N2
InChIInChI=1S/C26H26FN3O5/c1-15-6-8-17(30(32)33)13-22(15)35-14-20-18(19-9-7-16(27)12-23(19)34-5)10-11-21-24(20)29(4)25(31)26(2,3)28-21/h6-13,28H,14H2,1-5H3
InChIKeyANUSDXDTSMRJEU-UHFFFAOYSA-N
MW479.51 g/mol
LogP5.46
Rot. Bonds6

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

7-(4-fluoro-2-methoxyphenyl)-1,3,3-trimethyl-8-[(2-methyl-5-nitrophenoxy)methyl]-4H-quinoxalin-2-one (PubChem CID 24780707) has the molecular formula C26H26FN3O5 and a molecular weight of 479.51 g/mol. Its IUPAC name is 7-(4-fluoro-2-methoxyphenyl)-1,3,3-trimethyl-8-[(2-methyl-5-nitrophenoxy)methyl]-4H-quinoxalin-2-one.

Molecular Properties

Compound Name7-(4-fluoro-2-methoxyphenyl)-1,3,3-trimethyl-8-[(2-methyl-5-nitrophenoxy)methyl]-4H-quinoxalin-2-one
PubChem CID24780707
Molecular FormulaC26H26FN3O5
Molecular Weight479.51 g/mol
Exact Mass479.19
IUPAC Name7-(4-fluoro-2-methoxyphenyl)-1,3,3-trimethyl-8-[(2-methyl-5-nitrophenoxy)methyl]-4H-quinoxalin-2-one
SMILESCOc1cc(F)ccc1-c1ccc2c(c1COc1cc([N+](=O)[O-])ccc1C)N(C)C(=O)C(C)(C)N2
InChIInChI=1S/C26H26FN3O5/c1-15-6-8-17(30(32)33)13-22(15)35-14-20-18(19-9-7-16(27)12-23(19)34-5)10-11-21-24(20)29(4)25(31)26(2,3)28-21/h6-13,28H,14H2,1-5H3
InChIKeyANUSDXDTSMRJEU-UHFFFAOYSA-N
XLogP5.46
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.51
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(4-fluoro-2-methoxyphenyl)-1,3,3-trimethyl-8-[(2-methyl-5-nitrophenoxy)methyl]-4H-quinoxalin-2-one?
The IUPAC name of 7-(4-fluoro-2-methoxyphenyl)-1,3,3-trimethyl-8-[(2-methyl-5-nitrophenoxy)methyl]-4H-quinoxalin-2-one (CID 24780707) is 7-(4-fluoro-2-methoxyphenyl)-1,3,3-trimethyl-8-[(2-methyl-5-nitrophenoxy)methyl]-4H-quinoxalin-2-one.
What is the SMILES notation for 7-(4-fluoro-2-methoxyphenyl)-1,3,3-trimethyl-8-[(2-methyl-5-nitrophenoxy)methyl]-4H-quinoxalin-2-one?
The canonical SMILES for 7-(4-fluoro-2-methoxyphenyl)-1,3,3-trimethyl-8-[(2-methyl-5-nitrophenoxy)methyl]-4H-quinoxalin-2-one is COc1cc(F)ccc1-c1ccc2c(c1COc1cc([N+](=O)[O-])ccc1C)N(C)C(=O)C(C)(C)N2.
What is the InChIKey of 7-(4-fluoro-2-methoxyphenyl)-1,3,3-trimethyl-8-[(2-methyl-5-nitrophenoxy)methyl]-4H-quinoxalin-2-one?
The InChIKey is ANUSDXDTSMRJEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O5/c1-15-6-8-17(30(32)33)13-22(15)35-14-20-18(19-9-7-16(27)12-23(19)34-5)10-11-21-24(20)29(4)25(31)26(2,3)28-21/h6-13,28H,14H2,1-5H3.
What are the key properties of 7-(4-fluoro-2-methoxyphenyl)-1,3,3-trimethyl-8-[(2-methyl-5-nitrophenoxy)methyl]-4H-quinoxalin-2-one?
7-(4-fluoro-2-methoxyphenyl)-1,3,3-trimethyl-8-[(2-methyl-5-nitrophenoxy)methyl]-4H-quinoxalin-2-one has a molecular weight of 479.51 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-fluoro-2-methoxyphenyl)-1,3,3-trimethyl-8-[(2-methyl-5-nitrophenoxy)methyl]-4H-quinoxalin-2-one is sourced from PubChem (CID 24780707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).