3-[4-[2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid

C28H21ClF2N2O2 — CID 66793385

About 3-[4-[2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid

3-[4-[2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid (PubChem CID 66793385) has the molecular formula C28H21ClF2N2O2 and a molecular weight of 490.94 g/mol. Its IUPAC name is 3-[4-[2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid
• PubChem CID: 66793385
• Molecular Formula: C28H21ClF2N2O2
• Molecular Weight: 490.94 g/mol
• Exact Mass: 490.13
• IUPAC Name: 3-[4-[2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid
• SMILES: O=C(O)C=Cc1ccc(C(=C(c2ccc(F)cc2Cl)C2CCC2)c2ccc3n[nH]c(F)c3c2)cc1
• InChI: InChI=1S/C28H21ClF2N2O2/c29-23-15-20(30)10-11-21(23)27(17-2-1-3-17)26(18-7-4-16(5-8-18)6-13-25(34)35)19-9-12-24-22(14-19)28(31)33-32-24/h4-15,17H,1-3H2,(H,32,33)(H,34,35)
• InChIKey: BBVZRIZIRTYQJJ-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 65.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.94
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid?

The IUPAC name of 3-[4-[2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid (CID 66793385) is 3-[4-[2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid.

What is the SMILES notation for 3-[4-[2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid?

The canonical SMILES for 3-[4-[2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid is O=C(O)C=Cc1ccc(C(=C(c2ccc(F)cc2Cl)C2CCC2)c2ccc3n[nH]c(F)c3c2)cc1.

What is the InChIKey of 3-[4-[2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid?

The InChIKey is BBVZRIZIRTYQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClF2N2O2/c29-23-15-20(30)10-11-21(23)27(17-2-1-3-17)26(18-7-4-16(5-8-18)6-13-25(34)35)19-9-12-24-22(14-19)28(31)33-32-24/h4-15,17H,1-3H2,(H,32,33)(H,34,35).

What are the key properties of 3-[4-[2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid?

3-[4-[2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid has a molecular weight of 490.94 g/mol, XLogP of 7.35, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 66793385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).