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

C28H24ClFN2O2 — CID 174686994

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

ethyl 3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoate (PubChem CID 174686994) has the molecular formula C28H24ClFN2O2 and a molecular weight of 474.96 g/mol. Its IUPAC name is ethyl 3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: ethyl 3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoate
• PubChem CID: 174686994
• Molecular Formula: C28H24ClFN2O2
• Molecular Weight: 474.96 g/mol
• Exact Mass: 474.15
• IUPAC Name: ethyl 3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoate
• SMILES: CCOC(=O)C=Cc1ccc(/C(=C(/CC)c2ccc(F)cc2Cl)c2ccc3[nH]ncc3c2)cc1
• InChI: InChI=1S/C28H24ClFN2O2/c1-3-23(24-12-11-22(30)16-25(24)29)28(20-10-13-26-21(15-20)17-31-32-26)19-8-5-18(6-9-19)7-14-27(33)34-4-2/h5-17H,3-4H2,1-2H3,(H,31,32)/b14-7?,28-23+
• InChIKey: OIDUQEMTWUPUOB-JIHRNETQSA-N
• XLogP: 7.30
• TPSA: 54.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.96
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	1
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 ethyl 3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoate?

The IUPAC name of ethyl 3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoate (CID 174686994) is ethyl 3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoate.

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

The canonical SMILES for ethyl 3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoate is CCOC(=O)C=Cc1ccc(/C(=C(/CC)c2ccc(F)cc2Cl)c2ccc3[nH]ncc3c2)cc1.

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

The InChIKey is OIDUQEMTWUPUOB-JIHRNETQSA-N. The full InChI is InChI=1S/C28H24ClFN2O2/c1-3-23(24-12-11-22(30)16-25(24)29)28(20-10-13-26-21(15-20)17-31-32-26)19-8-5-18(6-9-19)7-14-27(33)34-4-2/h5-17H,3-4H2,1-2H3,(H,31,32)/b14-7?,28-23+.

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

ethyl 3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoate has a molecular weight of 474.96 g/mol, XLogP of 7.30, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoate is sourced from PubChem (CID 174686994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).