N-(3,4-dichlorophenyl)-5,6-dihydroxy-3-(4-methyl-3H-pyridin-4-yl)-7-oxabicyclo[2.2.1]hepta-1(6),2,4-triene-2-carboxamide

C19H14Cl2N2O4 — CID 166863605

About N-(3,4-dichlorophenyl)-5,6-dihydroxy-3-(4-methyl-3H-pyridin-4-yl)-7-oxabicyclo[2.2.1]hepta-1(6),2,4-triene-2-carboxamide

N-(3,4-dichlorophenyl)-5,6-dihydroxy-3-(4-methyl-3H-pyridin-4-yl)-7-oxabicyclo[2.2.1]hepta-1(6),2,4-triene-2-carboxamide (PubChem CID 166863605) has the molecular formula C19H14Cl2N2O4 and a molecular weight of 405.24 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-5,6-dihydroxy-3-(4-methyl-3H-pyridin-4-yl)-7-oxabicyclo[2.2.1]hepta-1(6),2,4-triene-2-carboxamide.

Molecular Properties

• Compound Name: N-(3,4-dichlorophenyl)-5,6-dihydroxy-3-(4-methyl-3H-pyridin-4-yl)-7-oxabicyclo[2.2.1]hepta-1(6),2,4-triene-2-carboxamide
• PubChem CID: 166863605
• Molecular Formula: C19H14Cl2N2O4
• Molecular Weight: 405.24 g/mol
• Exact Mass: 404.03
• IUPAC Name: N-(3,4-dichlorophenyl)-5,6-dihydroxy-3-(4-methyl-3H-pyridin-4-yl)-7-oxabicyclo[2.2.1]hepta-1(6),2,4-triene-2-carboxamide
• SMILES: CC1(c2c(C(=O)Nc3ccc(Cl)c(Cl)c3)c3oc2c(O)c3O)C=CN=CC1
• InChI: InChI=1S/C19H14Cl2N2O4/c1-19(4-6-22-7-5-19)13-12(16-14(24)15(25)17(13)27-16)18(26)23-9-2-3-10(20)11(21)8-9/h2-4,6-8,24-25H,5H2,1H3,(H,23,26)
• InChIKey: GFGHNMPTXCUFOA-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 95.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	405.24
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-5,6-dihydroxy-3-(4-methyl-3H-pyridin-4-yl)-7-oxabicyclo[2.2.1]hepta-1(6),2,4-triene-2-carboxamide?

The IUPAC name of N-(3,4-dichlorophenyl)-5,6-dihydroxy-3-(4-methyl-3H-pyridin-4-yl)-7-oxabicyclo[2.2.1]hepta-1(6),2,4-triene-2-carboxamide (CID 166863605) is N-(3,4-dichlorophenyl)-5,6-dihydroxy-3-(4-methyl-3H-pyridin-4-yl)-7-oxabicyclo[2.2.1]hepta-1(6),2,4-triene-2-carboxamide.

What is the SMILES notation for N-(3,4-dichlorophenyl)-5,6-dihydroxy-3-(4-methyl-3H-pyridin-4-yl)-7-oxabicyclo[2.2.1]hepta-1(6),2,4-triene-2-carboxamide?

The canonical SMILES for N-(3,4-dichlorophenyl)-5,6-dihydroxy-3-(4-methyl-3H-pyridin-4-yl)-7-oxabicyclo[2.2.1]hepta-1(6),2,4-triene-2-carboxamide is CC1(c2c(C(=O)Nc3ccc(Cl)c(Cl)c3)c3oc2c(O)c3O)C=CN=CC1.

What is the InChIKey of N-(3,4-dichlorophenyl)-5,6-dihydroxy-3-(4-methyl-3H-pyridin-4-yl)-7-oxabicyclo[2.2.1]hepta-1(6),2,4-triene-2-carboxamide?

The InChIKey is GFGHNMPTXCUFOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2N2O4/c1-19(4-6-22-7-5-19)13-12(16-14(24)15(25)17(13)27-16)18(26)23-9-2-3-10(20)11(21)8-9/h2-4,6-8,24-25H,5H2,1H3,(H,23,26).

What are the key properties of N-(3,4-dichlorophenyl)-5,6-dihydroxy-3-(4-methyl-3H-pyridin-4-yl)-7-oxabicyclo[2.2.1]hepta-1(6),2,4-triene-2-carboxamide?

N-(3,4-dichlorophenyl)-5,6-dihydroxy-3-(4-methyl-3H-pyridin-4-yl)-7-oxabicyclo[2.2.1]hepta-1(6),2,4-triene-2-carboxamide has a molecular weight of 405.24 g/mol, XLogP of 5.09, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-dichlorophenyl)-5,6-dihydroxy-3-(4-methyl-3H-pyridin-4-yl)-7-oxabicyclo[2.2.1]hepta-1(6),2,4-triene-2-carboxamide is sourced from PubChem (CID 166863605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).