(2E)-2-[(E)-3-[4-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]-2-methylprop-1-enyl]-4-fluoropenta-2,4-dienenitrile

C32H23F5N6O2 — CID 135245756

About (2E)-2-[(E)-3-[4-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]-2-methylprop-1-enyl]-4-fluoropenta-2,4-dienenitrile

(2E)-2-[(E)-3-[4-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]-2-methylprop-1-enyl]-4-fluoropenta-2,4-dienenitrile (PubChem CID 135245756) has the molecular formula C32H23F5N6O2 and a molecular weight of 618.57 g/mol. Its IUPAC name is (2E)-2-[(E)-3-[4-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]-2-methylprop-1-enyl]-4-fluoropenta-2,4-dienenitrile.

Molecular Properties

• Compound Name: (2E)-2-[(E)-3-[4-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]-2-methylprop-1-enyl]-4-fluoropenta-2,4-dienenitrile
• PubChem CID: 135245756
• Molecular Formula: C32H23F5N6O2
• Molecular Weight: 618.57 g/mol
• Exact Mass: 618.18
• IUPAC Name: (2E)-2-[(E)-3-[4-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]-2-methylprop-1-enyl]-4-fluoropenta-2,4-dienenitrile
• SMILES: C=C(F)/C=C(C#N)\C=C(/C)COc1ccc(C#Cc2ccc(C(F)(F)C(O)(Cn3cnnn3)c3ccc(F)cc3F)nc2)cc1
• InChI: InChI=1S/C32H23F5N6O2/c1-21(13-25(16-38)14-22(2)33)18-45-27-9-5-23(6-10-27)3-4-24-7-12-30(39-17-24)32(36,37)31(44,19-43-20-40-41-42-43)28-11-8-26(34)15-29(28)35/h5-15,17,20,44H,2,18-19H2,1H3/b21-13+,25-14+
• InChIKey: HEMUKGDGJFAKRE-BPODSWHHSA-N
• XLogP: 5.68
• TPSA: 109.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.57
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(E)-3-[4-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]-2-methylprop-1-enyl]-4-fluoropenta-2,4-dienenitrile?

The IUPAC name of (2E)-2-[(E)-3-[4-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]-2-methylprop-1-enyl]-4-fluoropenta-2,4-dienenitrile (CID 135245756) is (2E)-2-[(E)-3-[4-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]-2-methylprop-1-enyl]-4-fluoropenta-2,4-dienenitrile.

What is the SMILES notation for (2E)-2-[(E)-3-[4-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]-2-methylprop-1-enyl]-4-fluoropenta-2,4-dienenitrile?

The canonical SMILES for (2E)-2-[(E)-3-[4-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]-2-methylprop-1-enyl]-4-fluoropenta-2,4-dienenitrile is C=C(F)/C=C(C#N)\C=C(/C)COc1ccc(C#Cc2ccc(C(F)(F)C(O)(Cn3cnnn3)c3ccc(F)cc3F)nc2)cc1.

What is the InChIKey of (2E)-2-[(E)-3-[4-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]-2-methylprop-1-enyl]-4-fluoropenta-2,4-dienenitrile?

The InChIKey is HEMUKGDGJFAKRE-BPODSWHHSA-N. The full InChI is InChI=1S/C32H23F5N6O2/c1-21(13-25(16-38)14-22(2)33)18-45-27-9-5-23(6-10-27)3-4-24-7-12-30(39-17-24)32(36,37)31(44,19-43-20-40-41-42-43)28-11-8-26(34)15-29(28)35/h5-15,17,20,44H,2,18-19H2,1H3/b21-13+,25-14+.

What are the key properties of (2E)-2-[(E)-3-[4-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]-2-methylprop-1-enyl]-4-fluoropenta-2,4-dienenitrile?

(2E)-2-[(E)-3-[4-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]-2-methylprop-1-enyl]-4-fluoropenta-2,4-dienenitrile has a molecular weight of 618.57 g/mol, XLogP of 5.68, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(E)-3-[4-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]-2-methylprop-1-enyl]-4-fluoropenta-2,4-dienenitrile is sourced from PubChem (CID 135245756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).