4-(1,3-dioxoisoindol-2-yl)butyl (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate

C30H24FN3O4 — CID 2539014

About 4-(1,3-dioxoisoindol-2-yl)butyl (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate

4-(1,3-dioxoisoindol-2-yl)butyl (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate (PubChem CID 2539014) has the molecular formula C30H24FN3O4 and a molecular weight of 509.54 g/mol. Its IUPAC name is 4-(1,3-dioxoisoindol-2-yl)butyl (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

• Compound Name: 4-(1,3-dioxoisoindol-2-yl)butyl (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
• PubChem CID: 2539014
• Molecular Formula: C30H24FN3O4
• Molecular Weight: 509.54 g/mol
• Exact Mass: 509.18
• IUPAC Name: 4-(1,3-dioxoisoindol-2-yl)butyl (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
• SMILES: O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)OCCCCN1C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C30H24FN3O4/c31-23-15-12-21(13-16-23)28-22(20-34(32-28)24-8-2-1-3-9-24)14-17-27(35)38-19-7-6-18-33-29(36)25-10-4-5-11-26(25)30(33)37/h1-5,8-17,20H,6-7,18-19H2/b17-14+
• InChIKey: AJKMUQVDBRJPKU-SAPNQHFASA-N
• XLogP: 5.31
• TPSA: 81.50 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.54
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxoisoindol-2-yl)butyl (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?

The IUPAC name of 4-(1,3-dioxoisoindol-2-yl)butyl (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate (CID 2539014) is 4-(1,3-dioxoisoindol-2-yl)butyl (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate.

What is the SMILES notation for 4-(1,3-dioxoisoindol-2-yl)butyl (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?

The canonical SMILES for 4-(1,3-dioxoisoindol-2-yl)butyl (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate is O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)OCCCCN1C(=O)c2ccccc2C1=O.

What is the InChIKey of 4-(1,3-dioxoisoindol-2-yl)butyl (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?

The InChIKey is AJKMUQVDBRJPKU-SAPNQHFASA-N. The full InChI is InChI=1S/C30H24FN3O4/c31-23-15-12-21(13-16-23)28-22(20-34(32-28)24-8-2-1-3-9-24)14-17-27(35)38-19-7-6-18-33-29(36)25-10-4-5-11-26(25)30(33)37/h1-5,8-17,20H,6-7,18-19H2/b17-14+.

What are the key properties of 4-(1,3-dioxoisoindol-2-yl)butyl (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?

4-(1,3-dioxoisoindol-2-yl)butyl (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate has a molecular weight of 509.54 g/mol, XLogP of 5.31, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,3-dioxoisoindol-2-yl)butyl (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 2539014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).