5-chloro-8-[(4-fluoro-2-methoxy-5-nitrophenoxy)methyl]isoquinoline

C17H12ClFN2O4 — CID 166065720

IUPAC5-chloro-8-[(4-fluoro-2-methoxy-5-nitrophenoxy)methyl]isoquinoline
SMILESCOc1cc(F)c([N+](=O)[O-])cc1OCc1ccc(Cl)c2ccncc12
InChIInChI=1S/C17H12ClFN2O4/c1-24-16-6-14(19)15(21(22)23)7-17(16)25-9-10-2-3-13(18)11-4-5-20-8-12(10)11/h2-8H,9H2,1H3
InChIKeyPNXYJEZFBXEXJM-UHFFFAOYSA-N
MW362.74 g/mol
LogP4.52
Rot. Bonds5

About 5-chloro-8-[(4-fluoro-2-methoxy-5-nitrophenoxy)methyl]isoquinoline

5-chloro-8-[(4-fluoro-2-methoxy-5-nitrophenoxy)methyl]isoquinoline (PubChem CID 166065720) has the molecular formula C17H12ClFN2O4 and a molecular weight of 362.74 g/mol. Its IUPAC name is 5-chloro-8-[(4-fluoro-2-methoxy-5-nitrophenoxy)methyl]isoquinoline.

Molecular Properties

Compound Name5-chloro-8-[(4-fluoro-2-methoxy-5-nitrophenoxy)methyl]isoquinoline
PubChem CID166065720
Molecular FormulaC17H12ClFN2O4
Molecular Weight362.74 g/mol
Exact Mass362.05
IUPAC Name5-chloro-8-[(4-fluoro-2-methoxy-5-nitrophenoxy)methyl]isoquinoline
SMILESCOc1cc(F)c([N+](=O)[O-])cc1OCc1ccc(Cl)c2ccncc12
InChIInChI=1S/C17H12ClFN2O4/c1-24-16-6-14(19)15(21(22)23)7-17(16)25-9-10-2-3-13(18)11-4-5-20-8-12(10)11/h2-8H,9H2,1H3
InChIKeyPNXYJEZFBXEXJM-UHFFFAOYSA-N
XLogP4.52
TPSA74.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.74
LogP ≤ 54.52
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

4-chloro-7-[(4-fluoro-2-methoxy-5-nitrophenoxy)methyl]-2,3-dihydro-1-benzofuran
CID 166065842
1-chloro-8-[(4-fluoro-2-methoxy-5-nitrophenoxy)methyl]isoquinoline
CID 166065840
8-[(4-fluoro-2-methoxy-5-nitrophenoxy)methyl]quinoline
CID 166065865
6,7-difluoro-5-[(4-fluoro-2-methoxy-5-nitrophenoxy)methyl]quinoxaline
CID 166065924
2-chloro-3-[(2,5-difluoro-4-nitrophenoxy)methyl]pyridine
CID 63597772
2-fluoro-5-(isoquinolin-8-ylmethoxy)-4-methoxyaniline
CID 166065965
8-chloro-5-nitroisoquinoline
CID 53420876
5-chloro-8-[(2-methoxy-4-nitrophenoxy)methyl]quinoline
CID 60619402
5-chloro-7-nitroisoquinolin-8-amine
CID 51000266
methoxymethane;4-methoxy-3-nitropyridine
CID 155689380
N-(3,4-dichlorophenyl)-4-ethoxy-5-methoxy-2-nitrobenzamide
CID 26719659
3-[(5-fluoro-2-nitrophenyl)methoxy]pyridine-4-carboxylic acid
CID 81438798

Frequently Asked Questions

What is the IUPAC name of 5-chloro-8-[(4-fluoro-2-methoxy-5-nitrophenoxy)methyl]isoquinoline?
The IUPAC name of 5-chloro-8-[(4-fluoro-2-methoxy-5-nitrophenoxy)methyl]isoquinoline (CID 166065720) is 5-chloro-8-[(4-fluoro-2-methoxy-5-nitrophenoxy)methyl]isoquinoline.
What is the SMILES notation for 5-chloro-8-[(4-fluoro-2-methoxy-5-nitrophenoxy)methyl]isoquinoline?
The canonical SMILES for 5-chloro-8-[(4-fluoro-2-methoxy-5-nitrophenoxy)methyl]isoquinoline is COc1cc(F)c([N+](=O)[O-])cc1OCc1ccc(Cl)c2ccncc12.
What is the InChIKey of 5-chloro-8-[(4-fluoro-2-methoxy-5-nitrophenoxy)methyl]isoquinoline?
The InChIKey is PNXYJEZFBXEXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClFN2O4/c1-24-16-6-14(19)15(21(22)23)7-17(16)25-9-10-2-3-13(18)11-4-5-20-8-12(10)11/h2-8H,9H2,1H3.
What are the key properties of 5-chloro-8-[(4-fluoro-2-methoxy-5-nitrophenoxy)methyl]isoquinoline?
5-chloro-8-[(4-fluoro-2-methoxy-5-nitrophenoxy)methyl]isoquinoline has a molecular weight of 362.74 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-8-[(4-fluoro-2-methoxy-5-nitrophenoxy)methyl]isoquinoline is sourced from PubChem (CID 166065720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).