4-[7-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-nitrofuro[3,2-c]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid

C21H16Cl2FN3O6 — CID 67403523

About 4-[7-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-nitrofuro[3,2-c]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid

4-[7-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-nitrofuro[3,2-c]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid (PubChem CID 67403523) has the molecular formula C21H16Cl2FN3O6 and a molecular weight of 496.28 g/mol. Its IUPAC name is 4-[7-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-nitrofuro[3,2-c]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[7-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-nitrofuro[3,2-c]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
• PubChem CID: 67403523
• Molecular Formula: C21H16Cl2FN3O6
• Molecular Weight: 496.28 g/mol
• Exact Mass: 495.04
• IUPAC Name: 4-[7-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-nitrofuro[3,2-c]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
• SMILES: CC(Oc1c([N+](=O)[O-])ncc2c(C3=CCN(C(=O)O)CC3)coc12)c1c(Cl)ccc(F)c1Cl
• InChI: InChI=1S/C21H16Cl2FN3O6/c1-10(16-14(22)2-3-15(24)17(16)23)33-19-18-12(8-25-20(19)27(30)31)13(9-32-18)11-4-6-26(7-5-11)21(28)29/h2-4,8-10H,5-7H2,1H3,(H,28,29)
• InChIKey: HPAAOZWXGDGIGV-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 118.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.28
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[7-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-nitrofuro[3,2-c]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?

The IUPAC name of 4-[7-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-nitrofuro[3,2-c]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid (CID 67403523) is 4-[7-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-nitrofuro[3,2-c]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid.

What is the SMILES notation for 4-[7-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-nitrofuro[3,2-c]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?

The canonical SMILES for 4-[7-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-nitrofuro[3,2-c]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid is CC(Oc1c([N+](=O)[O-])ncc2c(C3=CCN(C(=O)O)CC3)coc12)c1c(Cl)ccc(F)c1Cl.

What is the InChIKey of 4-[7-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-nitrofuro[3,2-c]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?

The InChIKey is HPAAOZWXGDGIGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2FN3O6/c1-10(16-14(22)2-3-15(24)17(16)23)33-19-18-12(8-25-20(19)27(30)31)13(9-32-18)11-4-6-26(7-5-11)21(28)29/h2-4,8-10H,5-7H2,1H3,(H,28,29).

What are the key properties of 4-[7-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-nitrofuro[3,2-c]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?

4-[7-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-nitrofuro[3,2-c]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid has a molecular weight of 496.28 g/mol, XLogP of 6.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-nitrofuro[3,2-c]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid is sourced from PubChem (CID 67403523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).