(E)-3-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-phenylethenyl]phenyl]prop-2-enoic acid

C28H23FN2O2 — CID 66793273

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

(E)-3-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-phenylethenyl]phenyl]prop-2-enoic acid (PubChem CID 66793273) has the molecular formula C28H23FN2O2 and a molecular weight of 438.50 g/mol. Its IUPAC name is (E)-3-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-phenylethenyl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-phenylethenyl]phenyl]prop-2-enoic acid
• PubChem CID: 66793273
• Molecular Formula: C28H23FN2O2
• Molecular Weight: 438.50 g/mol
• Exact Mass: 438.17
• IUPAC Name: (E)-3-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-phenylethenyl]phenyl]prop-2-enoic acid
• SMILES: O=C(O)/C=C/c1ccc(/C(=C(\c2ccccc2)C2CCC2)c2ccc3n[nH]c(F)c3c2)cc1
• InChI: InChI=1S/C28H23FN2O2/c29-28-23-17-22(14-15-24(23)30-31-28)27(21-12-9-18(10-13-21)11-16-25(32)33)26(20-7-4-8-20)19-5-2-1-3-6-19/h1-3,5-6,9-17,20H,4,7-8H2,(H,30,31)(H,32,33)/b16-11+,27-26-
• InChIKey: KSXYWATXKVMYKL-OMXZRZKWSA-N
• XLogP: 6.56
• TPSA: 65.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.50
LogP ≤ 5	6.56
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 (E)-3-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-phenylethenyl]phenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-phenylethenyl]phenyl]prop-2-enoic acid (CID 66793273) is (E)-3-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-phenylethenyl]phenyl]prop-2-enoic acid.

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

The canonical SMILES for (E)-3-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-phenylethenyl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(/C(=C(\c2ccccc2)C2CCC2)c2ccc3n[nH]c(F)c3c2)cc1.

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

The InChIKey is KSXYWATXKVMYKL-OMXZRZKWSA-N. The full InChI is InChI=1S/C28H23FN2O2/c29-28-23-17-22(14-15-24(23)30-31-28)27(21-12-9-18(10-13-21)11-16-25(32)33)26(20-7-4-8-20)19-5-2-1-3-6-19/h1-3,5-6,9-17,20H,4,7-8H2,(H,30,31)(H,32,33)/b16-11+,27-26-.

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

(E)-3-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-phenylethenyl]phenyl]prop-2-enoic acid has a molecular weight of 438.50 g/mol, XLogP of 6.56, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-phenylethenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 66793273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).