2-chloro-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]quinoline-6-carboxamide

C20H16Cl2N2O3 — CID 55821602

About 2-chloro-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]quinoline-6-carboxamide

2-chloro-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]quinoline-6-carboxamide (PubChem CID 55821602) has the molecular formula C20H16Cl2N2O3 and a molecular weight of 403.27 g/mol. Its IUPAC name is 2-chloro-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]quinoline-6-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]quinoline-6-carboxamide
• PubChem CID: 55821602
• Molecular Formula: C20H16Cl2N2O3
• Molecular Weight: 403.27 g/mol
• Exact Mass: 402.05
• IUPAC Name: 2-chloro-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]quinoline-6-carboxamide
• SMILES: O=C(NCCc1cc(Cl)c2c(c1)OCCO2)c1ccc2nc(Cl)ccc2c1
• InChI: InChI=1S/C20H16Cl2N2O3/c21-15-9-12(10-17-19(15)27-8-7-26-17)5-6-23-20(25)14-1-3-16-13(11-14)2-4-18(22)24-16/h1-4,9-11H,5-8H2,(H,23,25)
• InChIKey: KVIMNBPKSONSMT-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 60.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.27
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]quinoline-6-carboxamide?

The IUPAC name of 2-chloro-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]quinoline-6-carboxamide (CID 55821602) is 2-chloro-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]quinoline-6-carboxamide.

What is the SMILES notation for 2-chloro-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]quinoline-6-carboxamide?

The canonical SMILES for 2-chloro-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]quinoline-6-carboxamide is O=C(NCCc1cc(Cl)c2c(c1)OCCO2)c1ccc2nc(Cl)ccc2c1.

What is the InChIKey of 2-chloro-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]quinoline-6-carboxamide?

The InChIKey is KVIMNBPKSONSMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N2O3/c21-15-9-12(10-17-19(15)27-8-7-26-17)5-6-23-20(25)14-1-3-16-13(11-14)2-4-18(22)24-16/h1-4,9-11H,5-8H2,(H,23,25).

What are the key properties of 2-chloro-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]quinoline-6-carboxamide?

2-chloro-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]quinoline-6-carboxamide has a molecular weight of 403.27 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]quinoline-6-carboxamide is sourced from PubChem (CID 55821602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).