7-(5-fluoro-2-methoxyphenyl)-1,3,3-trimethyl-8-[[(3E)-penta-1,3-dien-3-yl]oxymethyl]-4H-quinoxalin-2-one

C24H27FN2O3 — CID 143539590

IUPAC7-(5-fluoro-2-methoxyphenyl)-1,3,3-trimethyl-8-[[(3E)-penta-1,3-dien-3-yl]oxymethyl]-4H-quinoxalin-2-one
SMILESC=C/C(=C\C)OCc1c(-c2cc(F)ccc2OC)ccc2c1N(C)C(=O)C(C)(C)N2
InChIInChI=1S/C24H27FN2O3/c1-7-16(8-2)30-14-19-17(18-13-15(25)9-12-21(18)29-6)10-11-20-22(19)27(5)23(28)24(3,4)26-20/h7-13,26H,1,14H2,2-6H3/b16-8+
InChIKeyUHJSXYNHXUBCSV-LZYBPNLTSA-N
MW410.49 g/mol
LogP5.27
Rot. Bonds6

About 7-(5-fluoro-2-methoxyphenyl)-1,3,3-trimethyl-8-[[(3E)-penta-1,3-dien-3-yl]oxymethyl]-4H-quinoxalin-2-one

7-(5-fluoro-2-methoxyphenyl)-1,3,3-trimethyl-8-[[(3E)-penta-1,3-dien-3-yl]oxymethyl]-4H-quinoxalin-2-one (PubChem CID 143539590) has the molecular formula C24H27FN2O3 and a molecular weight of 410.49 g/mol. Its IUPAC name is 7-(5-fluoro-2-methoxyphenyl)-1,3,3-trimethyl-8-[[(3E)-penta-1,3-dien-3-yl]oxymethyl]-4H-quinoxalin-2-one.

Molecular Properties

Compound Name7-(5-fluoro-2-methoxyphenyl)-1,3,3-trimethyl-8-[[(3E)-penta-1,3-dien-3-yl]oxymethyl]-4H-quinoxalin-2-one
PubChem CID143539590
Molecular FormulaC24H27FN2O3
Molecular Weight410.49 g/mol
Exact Mass410.20
IUPAC Name7-(5-fluoro-2-methoxyphenyl)-1,3,3-trimethyl-8-[[(3E)-penta-1,3-dien-3-yl]oxymethyl]-4H-quinoxalin-2-one
SMILESC=C/C(=C\C)OCc1c(-c2cc(F)ccc2OC)ccc2c1N(C)C(=O)C(C)(C)N2
InChIInChI=1S/C24H27FN2O3/c1-7-16(8-2)30-14-19-17(18-13-15(25)9-12-21(18)29-6)10-11-20-22(19)27(5)23(28)24(3,4)26-20/h7-13,26H,1,14H2,2-6H3/b16-8+
InChIKeyUHJSXYNHXUBCSV-LZYBPNLTSA-N
XLogP5.27
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.49
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-(5-fluoro-2-methoxyphenyl)-1,3,3-trimethyl-8-[[(3E)-penta-1,3-dien-3-yl]oxymethyl]-4H-quinoxalin-2-one with MolForge

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Related Compounds

7-(4-fluoro-2-methoxyphenyl)-1,3,3-trimethyl-8-(4-methylpenta-1,3-dien-3-yloxymethyl)-4H-quinoxalin-2-one;molecular hydrogen
CID 143539625
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
[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] chloromethanesulfonate
CID 58337202
[6-[2-methoxy-4-(methoxymethoxy)phenyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 4-methylbenzoate
CID 58337201
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
(3S)-4-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenoxy]-3-hydroxybutanenitrile
CID 126639132
2-O-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 25225954
8-[(5-fluoro-2-methylphenoxy)methyl]-7-[2-methoxy-4-(2-oxo-2-pyridin-2-ylethyl)phenyl]-1,3,3-trimethyl-4H-quinoxalin-2-one
CID 149282813
ditert-butyl [(2S)-1-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenoxy]propan-2-yl] phosphate
CID 135183881
1-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenoxy]propan-2-yl 2-phenylmethoxyacetate
CID 126639137
[3-methoxy-4-[2,2,4-trimethyl-5-[(4-methylbenzoyl)oxymethyl]-3-oxo-1H-quinoxalin-6-yl]phenyl] 3-[hydroxy(methoxy)methyl]benzoate
CID 143777216
[6-(2-methoxy-4-methylsulfonyloxyphenyl)-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 5-methyl-2,3-dihydrothiophene-2-carboxylate
CID 89098562

Frequently Asked Questions

What is the IUPAC name of 7-(5-fluoro-2-methoxyphenyl)-1,3,3-trimethyl-8-[[(3E)-penta-1,3-dien-3-yl]oxymethyl]-4H-quinoxalin-2-one?
The IUPAC name of 7-(5-fluoro-2-methoxyphenyl)-1,3,3-trimethyl-8-[[(3E)-penta-1,3-dien-3-yl]oxymethyl]-4H-quinoxalin-2-one (CID 143539590) is 7-(5-fluoro-2-methoxyphenyl)-1,3,3-trimethyl-8-[[(3E)-penta-1,3-dien-3-yl]oxymethyl]-4H-quinoxalin-2-one.
What is the SMILES notation for 7-(5-fluoro-2-methoxyphenyl)-1,3,3-trimethyl-8-[[(3E)-penta-1,3-dien-3-yl]oxymethyl]-4H-quinoxalin-2-one?
The canonical SMILES for 7-(5-fluoro-2-methoxyphenyl)-1,3,3-trimethyl-8-[[(3E)-penta-1,3-dien-3-yl]oxymethyl]-4H-quinoxalin-2-one is C=C/C(=C\C)OCc1c(-c2cc(F)ccc2OC)ccc2c1N(C)C(=O)C(C)(C)N2.
What is the InChIKey of 7-(5-fluoro-2-methoxyphenyl)-1,3,3-trimethyl-8-[[(3E)-penta-1,3-dien-3-yl]oxymethyl]-4H-quinoxalin-2-one?
The InChIKey is UHJSXYNHXUBCSV-LZYBPNLTSA-N. The full InChI is InChI=1S/C24H27FN2O3/c1-7-16(8-2)30-14-19-17(18-13-15(25)9-12-21(18)29-6)10-11-20-22(19)27(5)23(28)24(3,4)26-20/h7-13,26H,1,14H2,2-6H3/b16-8+.
What are the key properties of 7-(5-fluoro-2-methoxyphenyl)-1,3,3-trimethyl-8-[[(3E)-penta-1,3-dien-3-yl]oxymethyl]-4H-quinoxalin-2-one?
7-(5-fluoro-2-methoxyphenyl)-1,3,3-trimethyl-8-[[(3E)-penta-1,3-dien-3-yl]oxymethyl]-4H-quinoxalin-2-one has a molecular weight of 410.49 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-fluoro-2-methoxyphenyl)-1,3,3-trimethyl-8-[[(3E)-penta-1,3-dien-3-yl]oxymethyl]-4H-quinoxalin-2-one is sourced from PubChem (CID 143539590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).