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

C30H24N4O3 — CID 66802922

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

(E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(3-pyrimidin-4-yloxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 66802922) has the molecular formula C30H24N4O3 and a molecular weight of 488.55 g/mol. Its IUPAC name is (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(3-pyrimidin-4-yloxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(3-pyrimidin-4-yloxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid
• PubChem CID: 66802922
• Molecular Formula: C30H24N4O3
• Molecular Weight: 488.55 g/mol
• Exact Mass: 488.18
• IUPAC Name: (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(3-pyrimidin-4-yloxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid
• SMILES: CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1cccc(Oc2ccncn2)c1
• InChI: InChI=1S/C30H24N4O3/c1-2-26(22-4-3-5-25(17-22)37-28-14-15-31-19-32-28)30(23-11-12-27-24(16-23)18-33-34-27)21-9-6-20(7-10-21)8-13-29(35)36/h3-19H,2H2,1H3,(H,33,34)(H,35,36)/b13-8+,30-26+
• InChIKey: JRMOCFPMTQVRTI-JCRUDRMGSA-N
• XLogP: 6.61
• TPSA: 100.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.55
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-pyrimidin-4-yloxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(3-pyrimidin-4-yloxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid (CID 66802922) is (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(3-pyrimidin-4-yloxyphenyl)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-pyrimidin-4-yloxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(3-pyrimidin-4-yloxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid is CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1cccc(Oc2ccncn2)c1.

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

The InChIKey is JRMOCFPMTQVRTI-JCRUDRMGSA-N. The full InChI is InChI=1S/C30H24N4O3/c1-2-26(22-4-3-5-25(17-22)37-28-14-15-31-19-32-28)30(23-11-12-27-24(16-23)18-33-34-27)21-9-6-20(7-10-21)8-13-29(35)36/h3-19H,2H2,1H3,(H,33,34)(H,35,36)/b13-8+,30-26+.

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

(E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(3-pyrimidin-4-yloxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid has a molecular weight of 488.55 g/mol, XLogP of 6.61, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(3-pyrimidin-4-yloxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 66802922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).