4-[(4-tert-butylphenyl)methylidene]-2-ethyl-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid

C26H28N2O2 — CID 3586638

About 4-[(4-tert-butylphenyl)methylidene]-2-ethyl-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid

4-[(4-tert-butylphenyl)methylidene]-2-ethyl-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid (PubChem CID 3586638) has the molecular formula C26H28N2O2 and a molecular weight of 400.52 g/mol. Its IUPAC name is 4-[(4-tert-butylphenyl)methylidene]-2-ethyl-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid.

Molecular Properties

• Compound Name: 4-[(4-tert-butylphenyl)methylidene]-2-ethyl-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
• PubChem CID: 3586638
• Molecular Formula: C26H28N2O2
• Molecular Weight: 400.52 g/mol
• Exact Mass: 400.22
• IUPAC Name: 4-[(4-tert-butylphenyl)methylidene]-2-ethyl-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
• SMILES: CCN1CC(=Cc2ccc(C(C)(C)C)cc2)c2nc3ccccc3c(C(=O)O)c2C1
• InChI: InChI=1S/C26H28N2O2/c1-5-28-15-18(14-17-10-12-19(13-11-17)26(2,3)4)24-21(16-28)23(25(29)30)20-8-6-7-9-22(20)27-24/h6-14H,5,15-16H2,1-4H3,(H,29,30)
• InChIKey: ZIQVFLGHKYSWOR-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 53.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.52
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[(4-tert-butylphenyl)methylidene]-2-ethyl-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid?

The IUPAC name of 4-[(4-tert-butylphenyl)methylidene]-2-ethyl-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid (CID 3586638) is 4-[(4-tert-butylphenyl)methylidene]-2-ethyl-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid.

What is the SMILES notation for 4-[(4-tert-butylphenyl)methylidene]-2-ethyl-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid?

The canonical SMILES for 4-[(4-tert-butylphenyl)methylidene]-2-ethyl-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid is CCN1CC(=Cc2ccc(C(C)(C)C)cc2)c2nc3ccccc3c(C(=O)O)c2C1.

What is the InChIKey of 4-[(4-tert-butylphenyl)methylidene]-2-ethyl-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid?

The InChIKey is ZIQVFLGHKYSWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O2/c1-5-28-15-18(14-17-10-12-19(13-11-17)26(2,3)4)24-21(16-28)23(25(29)30)20-8-6-7-9-22(20)27-24/h6-14H,5,15-16H2,1-4H3,(H,29,30).

What are the key properties of 4-[(4-tert-butylphenyl)methylidene]-2-ethyl-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid?

4-[(4-tert-butylphenyl)methylidene]-2-ethyl-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid has a molecular weight of 400.52 g/mol, XLogP of 5.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-tert-butylphenyl)methylidene]-2-ethyl-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid is sourced from PubChem (CID 3586638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).