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

C29H21ClFN3O2 — CID 71745165

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

(E)-3-[4-[(E)-2-(4-chloro-2-cyanophenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid (PubChem CID 71745165) has the molecular formula C29H21ClFN3O2 and a molecular weight of 497.96 g/mol. Its IUPAC name is (E)-3-[4-[(E)-2-(4-chloro-2-cyanophenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-[(E)-2-(4-chloro-2-cyanophenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid
• PubChem CID: 71745165
• Molecular Formula: C29H21ClFN3O2
• Molecular Weight: 497.96 g/mol
• Exact Mass: 497.13
• IUPAC Name: (E)-3-[4-[(E)-2-(4-chloro-2-cyanophenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid
• SMILES: N#Cc1cc(Cl)ccc1/C(=C(\c1ccc(/C=C/C(=O)O)cc1)c1ccc2n[nH]c(F)c2c1)C1CCC1
• InChI: InChI=1S/C29H21ClFN3O2/c30-22-10-11-23(21(14-22)16-32)28(18-2-1-3-18)27(19-7-4-17(5-8-19)6-13-26(35)36)20-9-12-25-24(15-20)29(31)34-33-25/h4-15,18H,1-3H2,(H,33,34)(H,35,36)/b13-6+,28-27+
• InChIKey: ZNGIVMOXUVDEBW-GWYNGDBJSA-N
• XLogP: 7.08
• TPSA: 89.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.96
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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

The IUPAC name of (E)-3-[4-[(E)-2-(4-chloro-2-cyanophenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid (CID 71745165) is (E)-3-[4-[(E)-2-(4-chloro-2-cyanophenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid.

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

The canonical SMILES for (E)-3-[4-[(E)-2-(4-chloro-2-cyanophenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid is N#Cc1cc(Cl)ccc1/C(=C(\c1ccc(/C=C/C(=O)O)cc1)c1ccc2n[nH]c(F)c2c1)C1CCC1.

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

The InChIKey is ZNGIVMOXUVDEBW-GWYNGDBJSA-N. The full InChI is InChI=1S/C29H21ClFN3O2/c30-22-10-11-23(21(14-22)16-32)28(18-2-1-3-18)27(19-7-4-17(5-8-19)6-13-26(35)36)20-9-12-25-24(15-20)29(31)34-33-25/h4-15,18H,1-3H2,(H,33,34)(H,35,36)/b13-6+,28-27+.

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

(E)-3-[4-[(E)-2-(4-chloro-2-cyanophenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid has a molecular weight of 497.96 g/mol, XLogP of 7.08, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[(E)-2-(4-chloro-2-cyanophenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 71745165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).