2-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]ethenyl]quinoline-4-carboxylic acid

C29H21N3O4 — CID 4681444

About 2-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]ethenyl]quinoline-4-carboxylic acid

2-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]ethenyl]quinoline-4-carboxylic acid (PubChem CID 4681444) has the molecular formula C29H21N3O4 and a molecular weight of 475.50 g/mol. Its IUPAC name is 2-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]ethenyl]quinoline-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]ethenyl]quinoline-4-carboxylic acid
• PubChem CID: 4681444
• Molecular Formula: C29H21N3O4
• Molecular Weight: 475.50 g/mol
• Exact Mass: 475.15
• IUPAC Name: 2-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]ethenyl]quinoline-4-carboxylic acid
• SMILES: O=C(O)c1cc(C=Cc2cn(-c3ccccc3)nc2-c2ccc3c(c2)OCCO3)nc2ccccc12
• InChI: InChI=1S/C29H21N3O4/c33-29(34)24-17-21(30-25-9-5-4-8-23(24)25)12-10-20-18-32(22-6-2-1-3-7-22)31-28(20)19-11-13-26-27(16-19)36-15-14-35-26/h1-13,16-18H,14-15H2,(H,33,34)
• InChIKey: KOFCFYGANNYKDS-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 86.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.50
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]ethenyl]quinoline-4-carboxylic acid?

The IUPAC name of 2-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]ethenyl]quinoline-4-carboxylic acid (CID 4681444) is 2-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]ethenyl]quinoline-4-carboxylic acid.

What is the SMILES notation for 2-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]ethenyl]quinoline-4-carboxylic acid?

The canonical SMILES for 2-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]ethenyl]quinoline-4-carboxylic acid is O=C(O)c1cc(C=Cc2cn(-c3ccccc3)nc2-c2ccc3c(c2)OCCO3)nc2ccccc12.

What is the InChIKey of 2-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]ethenyl]quinoline-4-carboxylic acid?

The InChIKey is KOFCFYGANNYKDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21N3O4/c33-29(34)24-17-21(30-25-9-5-4-8-23(24)25)12-10-20-18-32(22-6-2-1-3-7-22)31-28(20)19-11-13-26-27(16-19)36-15-14-35-26/h1-13,16-18H,14-15H2,(H,33,34).

What are the key properties of 2-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]ethenyl]quinoline-4-carboxylic acid?

2-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]ethenyl]quinoline-4-carboxylic acid has a molecular weight of 475.50 g/mol, XLogP of 5.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]ethenyl]quinoline-4-carboxylic acid is sourced from PubChem (CID 4681444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).