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

C27H20ClN3O2 — CID 66792935

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

(E)-3-[4-[(E)-2-(2-chloro-4-cyanophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 66792935) has the molecular formula C27H20ClN3O2 and a molecular weight of 453.93 g/mol. Its IUPAC name is (E)-3-[4-[(E)-2-(2-chloro-4-cyanophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-[(E)-2-(2-chloro-4-cyanophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
• PubChem CID: 66792935
• Molecular Formula: C27H20ClN3O2
• Molecular Weight: 453.93 g/mol
• Exact Mass: 453.12
• IUPAC Name: (E)-3-[4-[(E)-2-(2-chloro-4-cyanophenyl)-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)c1ccc(C#N)cc1Cl
• InChI: InChI=1S/C27H20ClN3O2/c1-2-22(23-10-5-18(15-29)13-24(23)28)27(20-9-11-25-21(14-20)16-30-31-25)19-7-3-17(4-8-19)6-12-26(32)33/h3-14,16H,2H2,1H3,(H,30,31)(H,32,33)/b12-6+,27-22+
• InChIKey: VEOABZQSUJRZEG-KDPSZLDMSA-N
• XLogP: 6.55
• TPSA: 89.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.93
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-chloro-4-cyanophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[4-[(E)-2-(2-chloro-4-cyanophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid (CID 66792935) is (E)-3-[4-[(E)-2-(2-chloro-4-cyanophenyl)-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-chloro-4-cyanophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[4-[(E)-2-(2-chloro-4-cyanophenyl)-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)c1ccc(C#N)cc1Cl.

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

The InChIKey is VEOABZQSUJRZEG-KDPSZLDMSA-N. The full InChI is InChI=1S/C27H20ClN3O2/c1-2-22(23-10-5-18(15-29)13-24(23)28)27(20-9-11-25-21(14-20)16-30-31-25)19-7-3-17(4-8-19)6-12-26(32)33/h3-14,16H,2H2,1H3,(H,30,31)(H,32,33)/b12-6+,27-22+.

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

(E)-3-[4-[(E)-2-(2-chloro-4-cyanophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid has a molecular weight of 453.93 g/mol, XLogP of 6.55, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[(E)-2-(2-chloro-4-cyanophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 66792935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).