4-(2-fluoro-4-nitrophenoxy)-6,7-dimethoxyquinoline-3-carbonitrile

C18H12FN3O5 — CID 69294993

IUPAC4-(2-fluoro-4-nitrophenoxy)-6,7-dimethoxyquinoline-3-carbonitrile
SMILESCOc1cc2ncc(C#N)c(Oc3ccc([N+](=O)[O-])cc3F)c2cc1OC
InChIInChI=1S/C18H12FN3O5/c1-25-16-6-12-14(7-17(16)26-2)21-9-10(8-20)18(12)27-15-4-3-11(22(23)24)5-13(15)19/h3-7,9H,1-2H3
InChIKeyLMIKVMKNWZXVDY-UHFFFAOYSA-N
MW369.31 g/mol
LogP3.96
Rot. Bonds5

About 4-(2-fluoro-4-nitrophenoxy)-6,7-dimethoxyquinoline-3-carbonitrile

4-(2-fluoro-4-nitrophenoxy)-6,7-dimethoxyquinoline-3-carbonitrile (PubChem CID 69294993) has the molecular formula C18H12FN3O5 and a molecular weight of 369.31 g/mol. Its IUPAC name is 4-(2-fluoro-4-nitrophenoxy)-6,7-dimethoxyquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(2-fluoro-4-nitrophenoxy)-6,7-dimethoxyquinoline-3-carbonitrile
PubChem CID69294993
Molecular FormulaC18H12FN3O5
Molecular Weight369.31 g/mol
Exact Mass369.08
IUPAC Name4-(2-fluoro-4-nitrophenoxy)-6,7-dimethoxyquinoline-3-carbonitrile
SMILESCOc1cc2ncc(C#N)c(Oc3ccc([N+](=O)[O-])cc3F)c2cc1OC
InChIInChI=1S/C18H12FN3O5/c1-25-16-6-12-14(7-17(16)26-2)21-9-10(8-20)18(12)27-15-4-3-11(22(23)24)5-13(15)19/h3-7,9H,1-2H3
InChIKeyLMIKVMKNWZXVDY-UHFFFAOYSA-N
XLogP3.96
TPSA107.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.31
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

ethane;4-(2-fluoro-4-nitrophenoxy)-6-methoxy-7-methylquinoline
CID 143647632
6-fluoro-7-methoxy-4-[4-(methylsulfonimidoyl)phenoxy]quinoline-3-carbonitrile
CID 157040759
2-(2-fluoro-4-nitrophenoxy)-1-methoxy-4-nitrobenzene
CID 154791901
7-fluoro-6-methoxy-4-methylquinoline-3-carbonitrile
CID 59849538
4-(2-fluoro-4-nitrophenoxy)-6,7-dimethylquinoline
CID 134392084
methyl 4-(2-fluoro-4-nitrophenoxy)-7-methoxyquinoline-6-carboxylate
CID 66916355
2-(2-fluoro-4-nitrophenoxy)-6-methylpyrimidine-4-carbonitrile
CID 107545863
4-(2-fluoro-4-nitrophenoxy)-6-methoxy-1,3,5-triazin-2-amine
CID 80870869
7-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-ylmethoxy)-4-(2-fluoro-4-nitrophenoxy)-6-methoxyquinoline;7-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-ylmethoxy)-4-(2-fluoro-4-nitrophenoxy)-6-methoxyquinoline
CID 91061832
4-(2-fluoro-4-nitrophenoxy)-3-methylbenzonitrile
CID 51892162
4-(2-cyano-4-nitrophenoxy)-3-fluorobenzonitrile
CID 103792103
4-(4-chloro-2-fluoroanilino)-7-methoxy-6-nitroquinoline-3-carbonitrile
CID 22466695

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-4-nitrophenoxy)-6,7-dimethoxyquinoline-3-carbonitrile?
The IUPAC name of 4-(2-fluoro-4-nitrophenoxy)-6,7-dimethoxyquinoline-3-carbonitrile (CID 69294993) is 4-(2-fluoro-4-nitrophenoxy)-6,7-dimethoxyquinoline-3-carbonitrile.
What is the SMILES notation for 4-(2-fluoro-4-nitrophenoxy)-6,7-dimethoxyquinoline-3-carbonitrile?
The canonical SMILES for 4-(2-fluoro-4-nitrophenoxy)-6,7-dimethoxyquinoline-3-carbonitrile is COc1cc2ncc(C#N)c(Oc3ccc([N+](=O)[O-])cc3F)c2cc1OC.
What is the InChIKey of 4-(2-fluoro-4-nitrophenoxy)-6,7-dimethoxyquinoline-3-carbonitrile?
The InChIKey is LMIKVMKNWZXVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12FN3O5/c1-25-16-6-12-14(7-17(16)26-2)21-9-10(8-20)18(12)27-15-4-3-11(22(23)24)5-13(15)19/h3-7,9H,1-2H3.
What are the key properties of 4-(2-fluoro-4-nitrophenoxy)-6,7-dimethoxyquinoline-3-carbonitrile?
4-(2-fluoro-4-nitrophenoxy)-6,7-dimethoxyquinoline-3-carbonitrile has a molecular weight of 369.31 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-4-nitrophenoxy)-6,7-dimethoxyquinoline-3-carbonitrile is sourced from PubChem (CID 69294993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).