(4Z)-4-[(5-bromo-2-propoxyphenyl)methylidene]-2-ethyl-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid

C25H25BrN2O3 — CID 6212644

About (4Z)-4-[(5-bromo-2-propoxyphenyl)methylidene]-2-ethyl-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid

(4Z)-4-[(5-bromo-2-propoxyphenyl)methylidene]-2-ethyl-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid (PubChem CID 6212644) has the molecular formula C25H25BrN2O3 and a molecular weight of 481.39 g/mol. Its IUPAC name is (4Z)-4-[(5-bromo-2-propoxyphenyl)methylidene]-2-ethyl-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid.

Molecular Properties

• Compound Name: (4Z)-4-[(5-bromo-2-propoxyphenyl)methylidene]-2-ethyl-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
• PubChem CID: 6212644
• Molecular Formula: C25H25BrN2O3
• Molecular Weight: 481.39 g/mol
• Exact Mass: 480.10
• IUPAC Name: (4Z)-4-[(5-bromo-2-propoxyphenyl)methylidene]-2-ethyl-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
• SMILES: CCCOc1ccc(Br)cc1/C=C1/CN(CC)Cc2c1nc1ccccc1c2C(=O)O
• InChI: InChI=1S/C25H25BrN2O3/c1-3-11-31-22-10-9-18(26)13-16(22)12-17-14-28(4-2)15-20-23(25(29)30)19-7-5-6-8-21(19)27-24(17)20/h5-10,12-13H,3-4,11,14-15H2,1-2H3,(H,29,30)/b17-12-
• InChIKey: LBILXYKPAXDZOF-ATVHPVEESA-N
• XLogP: 5.86
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.39
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(5-bromo-2-propoxyphenyl)methylidene]-2-ethyl-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid?

The IUPAC name of (4Z)-4-[(5-bromo-2-propoxyphenyl)methylidene]-2-ethyl-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid (CID 6212644) is (4Z)-4-[(5-bromo-2-propoxyphenyl)methylidene]-2-ethyl-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid.

What is the SMILES notation for (4Z)-4-[(5-bromo-2-propoxyphenyl)methylidene]-2-ethyl-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid?

The canonical SMILES for (4Z)-4-[(5-bromo-2-propoxyphenyl)methylidene]-2-ethyl-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid is CCCOc1ccc(Br)cc1/C=C1/CN(CC)Cc2c1nc1ccccc1c2C(=O)O.

What is the InChIKey of (4Z)-4-[(5-bromo-2-propoxyphenyl)methylidene]-2-ethyl-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid?

The InChIKey is LBILXYKPAXDZOF-ATVHPVEESA-N. The full InChI is InChI=1S/C25H25BrN2O3/c1-3-11-31-22-10-9-18(26)13-16(22)12-17-14-28(4-2)15-20-23(25(29)30)19-7-5-6-8-21(19)27-24(17)20/h5-10,12-13H,3-4,11,14-15H2,1-2H3,(H,29,30)/b17-12-.

What are the key properties of (4Z)-4-[(5-bromo-2-propoxyphenyl)methylidene]-2-ethyl-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid?

(4Z)-4-[(5-bromo-2-propoxyphenyl)methylidene]-2-ethyl-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid has a molecular weight of 481.39 g/mol, XLogP of 5.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[(5-bromo-2-propoxyphenyl)methylidene]-2-ethyl-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid is sourced from PubChem (CID 6212644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).