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

C32H24F3N3O3 — CID 66806613

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

(E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]but-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 66806613) has the molecular formula C32H24F3N3O3 and a molecular weight of 555.56 g/mol. Its IUPAC name is (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]but-1-enyl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]but-1-enyl]phenyl]prop-2-enoic acid
• PubChem CID: 66806613
• Molecular Formula: C32H24F3N3O3
• Molecular Weight: 555.56 g/mol
• Exact Mass: 555.18
• IUPAC Name: (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]but-1-enyl]phenyl]prop-2-enoic acid
• SMILES: CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1cccc(Oc2ccc(C(F)(F)F)cn2)c1
• InChI: InChI=1S/C32H24F3N3O3/c1-2-27(22-4-3-5-26(17-22)41-29-14-12-25(19-36-29)32(33,34)35)31(23-11-13-28-24(16-23)18-37-38-28)21-9-6-20(7-10-21)8-15-30(39)40/h3-19H,2H2,1H3,(H,37,38)(H,39,40)/b15-8+,31-27+
• InChIKey: UQYXMYKAMJQBMO-MURVFCPJSA-N
• XLogP: 8.24
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.56
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[(E)-1-(1H-indazol-5-yl)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]but-1-enyl]phenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]but-1-enyl]phenyl]prop-2-enoic acid (CID 66806613) is (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]but-1-enyl]phenyl]prop-2-enoic acid.

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

The canonical SMILES for (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]but-1-enyl]phenyl]prop-2-enoic acid is CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1cccc(Oc2ccc(C(F)(F)F)cn2)c1.

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

The InChIKey is UQYXMYKAMJQBMO-MURVFCPJSA-N. The full InChI is InChI=1S/C32H24F3N3O3/c1-2-27(22-4-3-5-26(17-22)41-29-14-12-25(19-36-29)32(33,34)35)31(23-11-13-28-24(16-23)18-37-38-28)21-9-6-20(7-10-21)8-15-30(39)40/h3-19H,2H2,1H3,(H,37,38)(H,39,40)/b15-8+,31-27+.

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

(E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]but-1-enyl]phenyl]prop-2-enoic acid has a molecular weight of 555.56 g/mol, XLogP of 8.24, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]but-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 66806613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).