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

C26H21ClN2O2 — CID 56940798

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

(E)-3-[4-[(E)-2-(2-chlorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 56940798) has the molecular formula C26H21ClN2O2 and a molecular weight of 428.92 g/mol. Its IUPAC name is (E)-3-[4-[(E)-2-(2-chlorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-[(E)-2-(2-chlorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
• PubChem CID: 56940798
• Molecular Formula: C26H21ClN2O2
• Molecular Weight: 428.92 g/mol
• Exact Mass: 428.13
• IUPAC Name: (E)-3-[4-[(E)-2-(2-chlorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
• SMILES: CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccccc1Cl
• InChI: InChI=1S/C26H21ClN2O2/c1-2-21(22-5-3-4-6-23(22)27)26(19-12-13-24-20(15-19)16-28-29-24)18-10-7-17(8-11-18)9-14-25(30)31/h3-16H,2H2,1H3,(H,28,29)(H,30,31)/b14-9+,26-21+
• InChIKey: LZVNCFNDQVAKET-QARSQNMTSA-N
• XLogP: 6.68
• TPSA: 65.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.92
LogP ≤ 5	6.68
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-[(E)-2-(2-chlorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[4-[(E)-2-(2-chlorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid (CID 56940798) is (E)-3-[4-[(E)-2-(2-chlorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid.

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

The canonical SMILES for (E)-3-[4-[(E)-2-(2-chlorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid is CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccccc1Cl.

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

The InChIKey is LZVNCFNDQVAKET-QARSQNMTSA-N. The full InChI is InChI=1S/C26H21ClN2O2/c1-2-21(22-5-3-4-6-23(22)27)26(19-12-13-24-20(15-19)16-28-29-24)18-10-7-17(8-11-18)9-14-25(30)31/h3-16H,2H2,1H3,(H,28,29)(H,30,31)/b14-9+,26-21+.

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

(E)-3-[4-[(E)-2-(2-chlorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid has a molecular weight of 428.92 g/mol, XLogP of 6.68, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[(E)-2-(2-chlorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 56940798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).