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

C25H17F3N2O2 — CID 66793594

IUPAC3-[4-[3,3,3-trifluoro-1-(1H-indazol-5-yl)-2-phenylprop-1-enyl]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(C(=C(c2ccccc2)C(F)(F)F)c2ccc3[nH]ncc3c2)cc1
InChIInChI=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)
InChIKeyUTHAVGDZOQAAKT-UHFFFAOYSA-N
MW434.42 g/mol
LogP6.18
Rot. Bonds5

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

3-[4-[3,3,3-trifluoro-1-(1H-indazol-5-yl)-2-phenylprop-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 66793594) has the molecular formula C25H17F3N2O2 and a molecular weight of 434.42 g/mol. Its IUPAC name is 3-[4-[3,3,3-trifluoro-1-(1H-indazol-5-yl)-2-phenylprop-1-enyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[3,3,3-trifluoro-1-(1H-indazol-5-yl)-2-phenylprop-1-enyl]phenyl]prop-2-enoic acid
PubChem CID66793594
Molecular FormulaC25H17F3N2O2
Molecular Weight434.42 g/mol
Exact Mass434.12
IUPAC Name3-[4-[3,3,3-trifluoro-1-(1H-indazol-5-yl)-2-phenylprop-1-enyl]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(C(=C(c2ccccc2)C(F)(F)F)c2ccc3[nH]ncc3c2)cc1
InChIInChI=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)
InChIKeyUTHAVGDZOQAAKT-UHFFFAOYSA-N
XLogP6.18
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.42
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3,3,3-trifluoro-1-(1H-indazol-5-yl)-2-phenylprop-1-enyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[3,3,3-trifluoro-1-(1H-indazol-5-yl)-2-phenylprop-1-enyl]phenyl]prop-2-enoic acid (CID 66793594) is 3-[4-[3,3,3-trifluoro-1-(1H-indazol-5-yl)-2-phenylprop-1-enyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[3,3,3-trifluoro-1-(1H-indazol-5-yl)-2-phenylprop-1-enyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[3,3,3-trifluoro-1-(1H-indazol-5-yl)-2-phenylprop-1-enyl]phenyl]prop-2-enoic acid is O=C(O)C=Cc1ccc(C(=C(c2ccccc2)C(F)(F)F)c2ccc3[nH]ncc3c2)cc1.
What is the InChIKey of 3-[4-[3,3,3-trifluoro-1-(1H-indazol-5-yl)-2-phenylprop-1-enyl]phenyl]prop-2-enoic acid?
The InChIKey is UTHAVGDZOQAAKT-UHFFFAOYSA-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).
What are the key properties of 3-[4-[3,3,3-trifluoro-1-(1H-indazol-5-yl)-2-phenylprop-1-enyl]phenyl]prop-2-enoic acid?
3-[4-[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 3-[4-[3,3,3-trifluoro-1-(1H-indazol-5-yl)-2-phenylprop-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 66793594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).