3-[4-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid

C27H20ClF3N2O2 — CID 66793336

About 3-[4-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid

3-[4-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 66793336) has the molecular formula C27H20ClF3N2O2 and a molecular weight of 496.92 g/mol. Its IUPAC name is 3-[4-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
• PubChem CID: 66793336
• Molecular Formula: C27H20ClF3N2O2
• Molecular Weight: 496.92 g/mol
• Exact Mass: 496.12
• IUPAC Name: 3-[4-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
• SMILES: CCC(=C(c1ccc(C=CC(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccc(Cl)cc1C(F)(F)F
• InChI: InChI=1S/C27H20ClF3N2O2/c1-2-21(22-10-9-20(28)14-23(22)27(29,30)31)26(18-8-11-24-19(13-18)15-32-33-24)17-6-3-16(4-7-17)5-12-25(34)35/h3-15H,2H2,1H3,(H,32,33)(H,34,35)
• InChIKey: XQDSROUBCBIJKW-UHFFFAOYSA-N
• XLogP: 7.70
• 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	496.92
LogP ≤ 5	7.70
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-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid?

The IUPAC name of 3-[4-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid (CID 66793336) is 3-[4-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid.

What is the SMILES notation for 3-[4-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid?

The canonical SMILES for 3-[4-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid is CCC(=C(c1ccc(C=CC(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccc(Cl)cc1C(F)(F)F.

What is the InChIKey of 3-[4-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid?

The InChIKey is XQDSROUBCBIJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClF3N2O2/c1-2-21(22-10-9-20(28)14-23(22)27(29,30)31)26(18-8-11-24-19(13-18)15-32-33-24)17-6-3-16(4-7-17)5-12-25(34)35/h3-15H,2H2,1H3,(H,32,33)(H,34,35).

What are the key properties of 3-[4-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid?

3-[4-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid has a molecular weight of 496.92 g/mol, XLogP of 7.70, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 66793336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).