(E)-3-[4-[(Z)-3,3,3-trifluoro-1-(1H-indazol-5-yl)-2-phenylprop-1-enyl]phenyl]prop-2-enoic acid

C25H17F3N2O2 — CID 56942861

About (E)-3-[4-[(Z)-3,3,3-trifluoro-1-(1H-indazol-5-yl)-2-phenylprop-1-enyl]phenyl]prop-2-enoic acid

(E)-3-[4-[(Z)-3,3,3-trifluoro-1-(1H-indazol-5-yl)-2-phenylprop-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 56942861) has the molecular formula C25H17F3N2O2 and a molecular weight of 434.42 g/mol. Its IUPAC name is (E)-3-[4-[(Z)-3,3,3-trifluoro-1-(1H-indazol-5-yl)-2-phenylprop-1-enyl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-[(Z)-3,3,3-trifluoro-1-(1H-indazol-5-yl)-2-phenylprop-1-enyl]phenyl]prop-2-enoic acid
• PubChem CID: 56942861
• Molecular Formula: C25H17F3N2O2
• Molecular Weight: 434.42 g/mol
• Exact Mass: 434.12
• IUPAC Name: (E)-3-[4-[(Z)-3,3,3-trifluoro-1-(1H-indazol-5-yl)-2-phenylprop-1-enyl]phenyl]prop-2-enoic acid
• SMILES: O=C(O)/C=C/c1ccc(/C(=C(\c2ccccc2)C(F)(F)F)c2ccc3[nH]ncc3c2)cc1
• InChI: InChI=1S/C25H17F3N2O2/c26-25(27,28)24(18-4-2-1-3-5-18)23(19-11-12-21-20(14-19)15-29-30-21)17-9-6-16(7-10-17)8-13-22(31)32/h1-15H,(H,29,30)(H,31,32)/b13-8+,24-23-
• InChIKey: UTHAVGDZOQAAKT-QQEJTYDVSA-N
• XLogP: 6.18
• TPSA: 65.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.42
LogP ≤ 5	6.18
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-[(Z)-3,3,3-trifluoro-1-(1H-indazol-5-yl)-2-phenylprop-1-enyl]phenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[4-[(Z)-3,3,3-trifluoro-1-(1H-indazol-5-yl)-2-phenylprop-1-enyl]phenyl]prop-2-enoic acid (CID 56942861) is (E)-3-[4-[(Z)-3,3,3-trifluoro-1-(1H-indazol-5-yl)-2-phenylprop-1-enyl]phenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[4-[(Z)-3,3,3-trifluoro-1-(1H-indazol-5-yl)-2-phenylprop-1-enyl]phenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[4-[(Z)-3,3,3-trifluoro-1-(1H-indazol-5-yl)-2-phenylprop-1-enyl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(/C(=C(\c2ccccc2)C(F)(F)F)c2ccc3[nH]ncc3c2)cc1.

What is the InChIKey of (E)-3-[4-[(Z)-3,3,3-trifluoro-1-(1H-indazol-5-yl)-2-phenylprop-1-enyl]phenyl]prop-2-enoic acid?

The InChIKey is UTHAVGDZOQAAKT-QQEJTYDVSA-N. The full InChI is InChI=1S/C25H17F3N2O2/c26-25(27,28)24(18-4-2-1-3-5-18)23(19-11-12-21-20(14-19)15-29-30-21)17-9-6-16(7-10-17)8-13-22(31)32/h1-15H,(H,29,30)(H,31,32)/b13-8+,24-23-.

What are the key properties of (E)-3-[4-[(Z)-3,3,3-trifluoro-1-(1H-indazol-5-yl)-2-phenylprop-1-enyl]phenyl]prop-2-enoic acid?

(E)-3-[4-[(Z)-3,3,3-trifluoro-1-(1H-indazol-5-yl)-2-phenylprop-1-enyl]phenyl]prop-2-enoic acid has a molecular weight of 434.42 g/mol, XLogP of 6.18, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[(Z)-3,3,3-trifluoro-1-(1H-indazol-5-yl)-2-phenylprop-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 56942861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).