4-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]-4-oxobutanoic acid

C22H16ClN3O3 — CID 160845537

About 4-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]-4-oxobutanoic acid

4-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]-4-oxobutanoic acid (PubChem CID 160845537) has the molecular formula C22H16ClN3O3 and a molecular weight of 405.84 g/mol. Its IUPAC name is 4-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]-4-oxobutanoic acid
• PubChem CID: 160845537
• Molecular Formula: C22H16ClN3O3
• Molecular Weight: 405.84 g/mol
• Exact Mass: 405.09
• IUPAC Name: 4-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]-4-oxobutanoic acid
• SMILES: O=C(O)CCC(=O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12
• InChI: InChI=1S/C22H16ClN3O3/c23-14-2-1-3-15(11-14)25-22-17-8-9-24-12-18(17)16-5-4-13(10-19(16)26-22)20(27)6-7-21(28)29/h1-5,8-12H,6-7H2,(H,25,26)(H,28,29)
• InChIKey: KDXWMEFPBVYNHD-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 92.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	405.84
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]-4-oxobutanoic acid?

The IUPAC name of 4-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]-4-oxobutanoic acid (CID 160845537) is 4-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]-4-oxobutanoic acid.

What is the SMILES notation for 4-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]-4-oxobutanoic acid?

The canonical SMILES for 4-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]-4-oxobutanoic acid is O=C(O)CCC(=O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12.

What is the InChIKey of 4-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]-4-oxobutanoic acid?

The InChIKey is KDXWMEFPBVYNHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN3O3/c23-14-2-1-3-15(11-14)25-22-17-8-9-24-12-18(17)16-5-4-13(10-19(16)26-22)20(27)6-7-21(28)29/h1-5,8-12H,6-7H2,(H,25,26)(H,28,29).

What are the key properties of 4-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]-4-oxobutanoic acid?

4-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]-4-oxobutanoic acid has a molecular weight of 405.84 g/mol, XLogP of 5.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]-4-oxobutanoic acid is sourced from PubChem (CID 160845537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).