tert-butyl (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-[1-(oxan-2-yl)indazol-5-yl]but-1-enyl]phenyl]prop-2-enoate

C35H36ClFN2O3 — CID 129013595

About tert-butyl (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-[1-(oxan-2-yl)indazol-5-yl]but-1-enyl]phenyl]prop-2-enoate

tert-butyl (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-[1-(oxan-2-yl)indazol-5-yl]but-1-enyl]phenyl]prop-2-enoate (PubChem CID 129013595) has the molecular formula C35H36ClFN2O3 and a molecular weight of 587.14 g/mol. Its IUPAC name is tert-butyl (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-[1-(oxan-2-yl)indazol-5-yl]but-1-enyl]phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: tert-butyl (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-[1-(oxan-2-yl)indazol-5-yl]but-1-enyl]phenyl]prop-2-enoate
• PubChem CID: 129013595
• Molecular Formula: C35H36ClFN2O3
• Molecular Weight: 587.14 g/mol
• Exact Mass: 586.24
• IUPAC Name: tert-butyl (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-[1-(oxan-2-yl)indazol-5-yl]but-1-enyl]phenyl]prop-2-enoate
• SMILES: CC/C(=C(/c1ccc(/C=C/C(=O)OC(C)(C)C)cc1)c1ccc2c(cnn2C2CCCCO2)c1)c1ccc(F)cc1Cl
• InChI: InChI=1S/C35H36ClFN2O3/c1-5-28(29-16-15-27(37)21-30(29)36)34(24-12-9-23(10-13-24)11-18-33(40)42-35(2,3)4)25-14-17-31-26(20-25)22-38-39(31)32-8-6-7-19-41-32/h9-18,20-22,32H,5-8,19H2,1-4H3/b18-11+,34-28+
• InChIKey: RSPRMTDWZFYEEU-GTVTXYFQSA-N
• XLogP: 9.25
• TPSA: 53.35 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.14
LogP ≤ 5	9.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 tert-butyl (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-[1-(oxan-2-yl)indazol-5-yl]but-1-enyl]phenyl]prop-2-enoate?

The IUPAC name of tert-butyl (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-[1-(oxan-2-yl)indazol-5-yl]but-1-enyl]phenyl]prop-2-enoate (CID 129013595) is tert-butyl (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-[1-(oxan-2-yl)indazol-5-yl]but-1-enyl]phenyl]prop-2-enoate.

What is the SMILES notation for tert-butyl (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-[1-(oxan-2-yl)indazol-5-yl]but-1-enyl]phenyl]prop-2-enoate?

The canonical SMILES for tert-butyl (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-[1-(oxan-2-yl)indazol-5-yl]but-1-enyl]phenyl]prop-2-enoate is CC/C(=C(/c1ccc(/C=C/C(=O)OC(C)(C)C)cc1)c1ccc2c(cnn2C2CCCCO2)c1)c1ccc(F)cc1Cl.

What is the InChIKey of tert-butyl (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-[1-(oxan-2-yl)indazol-5-yl]but-1-enyl]phenyl]prop-2-enoate?

The InChIKey is RSPRMTDWZFYEEU-GTVTXYFQSA-N. The full InChI is InChI=1S/C35H36ClFN2O3/c1-5-28(29-16-15-27(37)21-30(29)36)34(24-12-9-23(10-13-24)11-18-33(40)42-35(2,3)4)25-14-17-31-26(20-25)22-38-39(31)32-8-6-7-19-41-32/h9-18,20-22,32H,5-8,19H2,1-4H3/b18-11+,34-28+.

What are the key properties of tert-butyl (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-[1-(oxan-2-yl)indazol-5-yl]but-1-enyl]phenyl]prop-2-enoate?

tert-butyl (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-[1-(oxan-2-yl)indazol-5-yl]but-1-enyl]phenyl]prop-2-enoate has a molecular weight of 587.14 g/mol, XLogP of 9.25, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-[1-(oxan-2-yl)indazol-5-yl]but-1-enyl]phenyl]prop-2-enoate is sourced from PubChem (CID 129013595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).