(E)-3-[4-[(E)-1-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]-2-(2-chloro-4-cyanophenyl)-2-cyclobutylethenyl]phenyl]prop-2-enoic acid

C31H26ClN3O2 — CID 144718274

About (E)-3-[4-[(E)-1-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]-2-(2-chloro-4-cyanophenyl)-2-cyclobutylethenyl]phenyl]prop-2-enoic acid

(E)-3-[4-[(E)-1-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]-2-(2-chloro-4-cyanophenyl)-2-cyclobutylethenyl]phenyl]prop-2-enoic acid (PubChem CID 144718274) has the molecular formula C31H26ClN3O2 and a molecular weight of 508.02 g/mol. Its IUPAC name is (E)-3-[4-[(E)-1-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]-2-(2-chloro-4-cyanophenyl)-2-cyclobutylethenyl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-[(E)-1-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]-2-(2-chloro-4-cyanophenyl)-2-cyclobutylethenyl]phenyl]prop-2-enoic acid
• PubChem CID: 144718274
• Molecular Formula: C31H26ClN3O2
• Molecular Weight: 508.02 g/mol
• Exact Mass: 507.17
• IUPAC Name: (E)-3-[4-[(E)-1-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]-2-(2-chloro-4-cyanophenyl)-2-cyclobutylethenyl]phenyl]prop-2-enoic acid
• SMILES: [H]/N=C/C(=C\N)c1ccc(/C(=C(/c2ccc(C#N)cc2Cl)C2CCC2)c2ccc(/C=C/C(=O)O)cc2)cc1
• InChI: InChI=1S/C31H26ClN3O2/c32-28-16-21(17-33)6-14-27(28)31(23-2-1-3-23)30(24-8-4-20(5-9-24)7-15-29(36)37)25-12-10-22(11-13-25)26(18-34)19-35/h4-16,18-19,23,34H,1-3,35H2,(H,36,37)/b15-7+,26-19+,31-30+,34-18+
• InChIKey: AHKSXUNPLZKNIP-LEYFKTCASA-N
• XLogP: 7.02
• TPSA: 110.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.02
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]-2-(2-chloro-4-cyanophenyl)-2-cyclobutylethenyl]phenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[4-[(E)-1-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]-2-(2-chloro-4-cyanophenyl)-2-cyclobutylethenyl]phenyl]prop-2-enoic acid (CID 144718274) is (E)-3-[4-[(E)-1-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]-2-(2-chloro-4-cyanophenyl)-2-cyclobutylethenyl]phenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[4-[(E)-1-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]-2-(2-chloro-4-cyanophenyl)-2-cyclobutylethenyl]phenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[4-[(E)-1-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]-2-(2-chloro-4-cyanophenyl)-2-cyclobutylethenyl]phenyl]prop-2-enoic acid is [H]/N=C/C(=C\N)c1ccc(/C(=C(/c2ccc(C#N)cc2Cl)C2CCC2)c2ccc(/C=C/C(=O)O)cc2)cc1.

What is the InChIKey of (E)-3-[4-[(E)-1-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]-2-(2-chloro-4-cyanophenyl)-2-cyclobutylethenyl]phenyl]prop-2-enoic acid?

The InChIKey is AHKSXUNPLZKNIP-LEYFKTCASA-N. The full InChI is InChI=1S/C31H26ClN3O2/c32-28-16-21(17-33)6-14-27(28)31(23-2-1-3-23)30(24-8-4-20(5-9-24)7-15-29(36)37)25-12-10-22(11-13-25)26(18-34)19-35/h4-16,18-19,23,34H,1-3,35H2,(H,36,37)/b15-7+,26-19+,31-30+,34-18+.

What are the key properties of (E)-3-[4-[(E)-1-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]-2-(2-chloro-4-cyanophenyl)-2-cyclobutylethenyl]phenyl]prop-2-enoic acid?

(E)-3-[4-[(E)-1-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]-2-(2-chloro-4-cyanophenyl)-2-cyclobutylethenyl]phenyl]prop-2-enoic acid has a molecular weight of 508.02 g/mol, XLogP of 7.02, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[(E)-1-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]-2-(2-chloro-4-cyanophenyl)-2-cyclobutylethenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 144718274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).