3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one

C27H21FN2O4 — CID 4995424

About 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one

3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one (PubChem CID 4995424) has the molecular formula C27H21FN2O4 and a molecular weight of 456.47 g/mol. Its IUPAC name is 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one
• PubChem CID: 4995424
• Molecular Formula: C27H21FN2O4
• Molecular Weight: 456.47 g/mol
• Exact Mass: 456.15
• IUPAC Name: 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one
• SMILES: COc1ccc(C(=O)C=Cc2cn(-c3ccccc3)nc2-c2ccc3c(c2)OCCO3)c(F)c1
• InChI: InChI=1S/C27H21FN2O4/c1-32-21-9-10-22(23(28)16-21)24(31)11-7-19-17-30(20-5-3-2-4-6-20)29-27(19)18-8-12-25-26(15-18)34-14-13-33-25/h2-12,15-17H,13-14H2,1H3
• InChIKey: ONOXTJISJZOAEM-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 62.58 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.47
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one?

The IUPAC name of 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one (CID 4995424) is 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one.

What is the SMILES notation for 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one?

The canonical SMILES for 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one is COc1ccc(C(=O)C=Cc2cn(-c3ccccc3)nc2-c2ccc3c(c2)OCCO3)c(F)c1.

What is the InChIKey of 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one?

The InChIKey is ONOXTJISJZOAEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN2O4/c1-32-21-9-10-22(23(28)16-21)24(31)11-7-19-17-30(20-5-3-2-4-6-20)29-27(19)18-8-12-25-26(15-18)34-14-13-33-25/h2-12,15-17H,13-14H2,1H3.

What are the key properties of 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one?

3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 456.47 g/mol, XLogP of 5.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 4995424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).