1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-nitrophenyl]-3-methylquinolin-4-one

C24H19FN2O4 — CID 146524981

IUPAC1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-nitrophenyl]-3-methylquinolin-4-one
SMILESCc1cc(F)cc(C)c1Oc1ccc([N+](=O)[O-])cc1-n1cc(C)c(=O)c2ccccc21
InChIInChI=1S/C24H19FN2O4/c1-14-10-17(25)11-15(2)24(14)31-22-9-8-18(27(29)30)12-21(22)26-13-16(3)23(28)19-6-4-5-7-20(19)26/h4-13H,1-3H3
InChIKeyZPUUSUDVMGTPQE-UHFFFAOYSA-N
MW418.42 g/mol
LogP5.76
Rot. Bonds4

About 1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-nitrophenyl]-3-methylquinolin-4-one

1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-nitrophenyl]-3-methylquinolin-4-one (PubChem CID 146524981) has the molecular formula C24H19FN2O4 and a molecular weight of 418.42 g/mol. Its IUPAC name is 1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-nitrophenyl]-3-methylquinolin-4-one.

Molecular Properties

Compound Name1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-nitrophenyl]-3-methylquinolin-4-one
PubChem CID146524981
Molecular FormulaC24H19FN2O4
Molecular Weight418.42 g/mol
Exact Mass418.13
IUPAC Name1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-nitrophenyl]-3-methylquinolin-4-one
SMILESCc1cc(F)cc(C)c1Oc1ccc([N+](=O)[O-])cc1-n1cc(C)c(=O)c2ccccc21
InChIInChI=1S/C24H19FN2O4/c1-14-10-17(25)11-15(2)24(14)31-22-9-8-18(27(29)30)12-21(22)26-13-16(3)23(28)19-6-4-5-7-20(19)26/h4-13H,1-3H3
InChIKeyZPUUSUDVMGTPQE-UHFFFAOYSA-N
XLogP5.76
TPSA74.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.42
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

N-[4-(4-fluoro-2,6-dimethylphenoxy)-3-(3-methyl-4-oxoquinolin-1-yl)phenyl]acetamide
CID 146525084
3-chloro-1-[2-(2,6-difluoro-4-methylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]quinolin-4-one
CID 146576682
5-[3,5-dimethyl-4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]-1,3-dimethyl-2-[4-nitro-2-(trifluoromethyl)phenoxy]benzene
CID 141196141
1-(2-methyl-4-nitrophenoxy)naphthalene
CID 13245951
1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-2-methoxy-5-methylpyridin-4-one
CID 146576118
(2-methyl-4-nitrophenyl) naphthalen-1-yl carbonate
CID 174691673
[9-(2-methyl-4-nitrophenyl)carbazol-4-yl] acetate
CID 174595443
1-methyl-2-(2-methylphenoxy)-4-nitrobenzene
CID 141213326
4-methyl-1-[(4-nitrophenyl)methyl]quinolin-2-one
CID 39767911
4-fluoro-1-(2-methyl-5-nitrophenyl)pyrazole
CID 176677462
N-ethyl-1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-methyl-4-oxo-6,8-dihydro-5H-1,7-naphthyridine-7-carboxamide
CID 146575597
2-(2-bromophenoxy)-5-fluoro-1,3-dimethylbenzene
CID 175365323

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-nitrophenyl]-3-methylquinolin-4-one?
The IUPAC name of 1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-nitrophenyl]-3-methylquinolin-4-one (CID 146524981) is 1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-nitrophenyl]-3-methylquinolin-4-one.
What is the SMILES notation for 1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-nitrophenyl]-3-methylquinolin-4-one?
The canonical SMILES for 1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-nitrophenyl]-3-methylquinolin-4-one is Cc1cc(F)cc(C)c1Oc1ccc([N+](=O)[O-])cc1-n1cc(C)c(=O)c2ccccc21.
What is the InChIKey of 1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-nitrophenyl]-3-methylquinolin-4-one?
The InChIKey is ZPUUSUDVMGTPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN2O4/c1-14-10-17(25)11-15(2)24(14)31-22-9-8-18(27(29)30)12-21(22)26-13-16(3)23(28)19-6-4-5-7-20(19)26/h4-13H,1-3H3.
What are the key properties of 1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-nitrophenyl]-3-methylquinolin-4-one?
1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-nitrophenyl]-3-methylquinolin-4-one has a molecular weight of 418.42 g/mol, XLogP of 5.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-nitrophenyl]-3-methylquinolin-4-one is sourced from PubChem (CID 146524981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).