(2E)-3-[4-[(E)-2-[3-(2-fluoropropan-2-yl)phenyl]ethenyl]phenyl]-2-(methylamino)penta-2,4-dienenitrile

C23H23FN2 — CID 144775912

About (2E)-3-[4-[(E)-2-[3-(2-fluoropropan-2-yl)phenyl]ethenyl]phenyl]-2-(methylamino)penta-2,4-dienenitrile

(2E)-3-[4-[(E)-2-[3-(2-fluoropropan-2-yl)phenyl]ethenyl]phenyl]-2-(methylamino)penta-2,4-dienenitrile (PubChem CID 144775912) has the molecular formula C23H23FN2 and a molecular weight of 346.45 g/mol. Its IUPAC name is (2E)-3-[4-[(E)-2-[3-(2-fluoropropan-2-yl)phenyl]ethenyl]phenyl]-2-(methylamino)penta-2,4-dienenitrile.

Molecular Properties

• Compound Name: (2E)-3-[4-[(E)-2-[3-(2-fluoropropan-2-yl)phenyl]ethenyl]phenyl]-2-(methylamino)penta-2,4-dienenitrile
• PubChem CID: 144775912
• Molecular Formula: C23H23FN2
• Molecular Weight: 346.45 g/mol
• Exact Mass: 346.18
• IUPAC Name: (2E)-3-[4-[(E)-2-[3-(2-fluoropropan-2-yl)phenyl]ethenyl]phenyl]-2-(methylamino)penta-2,4-dienenitrile
• SMILES: C=C/C(=C(/C#N)NC)c1ccc(/C=C/c2cccc(C(C)(C)F)c2)cc1
• InChI: InChI=1S/C23H23FN2/c1-5-21(22(16-25)26-4)19-13-11-17(12-14-19)9-10-18-7-6-8-20(15-18)23(2,3)24/h5-15,26H,1H2,2-4H3/b10-9+,22-21+
• InChIKey: HGBZSMLNBSQFKS-RHCBPBRXSA-N
• XLogP: 5.70
• TPSA: 35.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	346.45
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-3-[4-[(E)-2-[3-(2-fluoropropan-2-yl)phenyl]ethenyl]phenyl]-2-(methylamino)penta-2,4-dienenitrile?

The IUPAC name of (2E)-3-[4-[(E)-2-[3-(2-fluoropropan-2-yl)phenyl]ethenyl]phenyl]-2-(methylamino)penta-2,4-dienenitrile (CID 144775912) is (2E)-3-[4-[(E)-2-[3-(2-fluoropropan-2-yl)phenyl]ethenyl]phenyl]-2-(methylamino)penta-2,4-dienenitrile.

What is the SMILES notation for (2E)-3-[4-[(E)-2-[3-(2-fluoropropan-2-yl)phenyl]ethenyl]phenyl]-2-(methylamino)penta-2,4-dienenitrile?

The canonical SMILES for (2E)-3-[4-[(E)-2-[3-(2-fluoropropan-2-yl)phenyl]ethenyl]phenyl]-2-(methylamino)penta-2,4-dienenitrile is C=C/C(=C(/C#N)NC)c1ccc(/C=C/c2cccc(C(C)(C)F)c2)cc1.

What is the InChIKey of (2E)-3-[4-[(E)-2-[3-(2-fluoropropan-2-yl)phenyl]ethenyl]phenyl]-2-(methylamino)penta-2,4-dienenitrile?

The InChIKey is HGBZSMLNBSQFKS-RHCBPBRXSA-N. The full InChI is InChI=1S/C23H23FN2/c1-5-21(22(16-25)26-4)19-13-11-17(12-14-19)9-10-18-7-6-8-20(15-18)23(2,3)24/h5-15,26H,1H2,2-4H3/b10-9+,22-21+.

What are the key properties of (2E)-3-[4-[(E)-2-[3-(2-fluoropropan-2-yl)phenyl]ethenyl]phenyl]-2-(methylamino)penta-2,4-dienenitrile?

(2E)-3-[4-[(E)-2-[3-(2-fluoropropan-2-yl)phenyl]ethenyl]phenyl]-2-(methylamino)penta-2,4-dienenitrile has a molecular weight of 346.45 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-3-[4-[(E)-2-[3-(2-fluoropropan-2-yl)phenyl]ethenyl]phenyl]-2-(methylamino)penta-2,4-dienenitrile is sourced from PubChem (CID 144775912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).