1-hydroxy-4-[4-[4-[(E)-4-hydroxy-3-[2-(1-hydroxyethyl)imidazol-1-yl]but-1-enyl]phenyl]phenyl]butan-2-one

C25H28N2O4 — CID 170792301

About 1-hydroxy-4-[4-[4-[(E)-4-hydroxy-3-[2-(1-hydroxyethyl)imidazol-1-yl]but-1-enyl]phenyl]phenyl]butan-2-one

1-hydroxy-4-[4-[4-[(E)-4-hydroxy-3-[2-(1-hydroxyethyl)imidazol-1-yl]but-1-enyl]phenyl]phenyl]butan-2-one (PubChem CID 170792301) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is 1-hydroxy-4-[4-[4-[(E)-4-hydroxy-3-[2-(1-hydroxyethyl)imidazol-1-yl]but-1-enyl]phenyl]phenyl]butan-2-one.

Molecular Properties

• Compound Name: 1-hydroxy-4-[4-[4-[(E)-4-hydroxy-3-[2-(1-hydroxyethyl)imidazol-1-yl]but-1-enyl]phenyl]phenyl]butan-2-one
• PubChem CID: 170792301
• Molecular Formula: C25H28N2O4
• Molecular Weight: 420.51 g/mol
• Exact Mass: 420.20
• IUPAC Name: 1-hydroxy-4-[4-[4-[(E)-4-hydroxy-3-[2-(1-hydroxyethyl)imidazol-1-yl]but-1-enyl]phenyl]phenyl]butan-2-one
• SMILES: CC(O)c1nccn1C(/C=C/c1ccc(-c2ccc(CCC(=O)CO)cc2)cc1)CO
• InChI: InChI=1S/C25H28N2O4/c1-18(30)25-26-14-15-27(25)23(16-28)12-6-19-2-8-21(9-3-19)22-10-4-20(5-11-22)7-13-24(31)17-29/h2-6,8-12,14-15,18,23,28-30H,7,13,16-17H2,1H3/b12-6+
• InChIKey: IJBGGUZOLHEWEX-WUXMJOGZSA-N
• XLogP: 3.34
• TPSA: 95.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.51
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-4-[4-[4-[(E)-4-hydroxy-3-[2-(1-hydroxyethyl)imidazol-1-yl]but-1-enyl]phenyl]phenyl]butan-2-one?

The IUPAC name of 1-hydroxy-4-[4-[4-[(E)-4-hydroxy-3-[2-(1-hydroxyethyl)imidazol-1-yl]but-1-enyl]phenyl]phenyl]butan-2-one (CID 170792301) is 1-hydroxy-4-[4-[4-[(E)-4-hydroxy-3-[2-(1-hydroxyethyl)imidazol-1-yl]but-1-enyl]phenyl]phenyl]butan-2-one.

What is the SMILES notation for 1-hydroxy-4-[4-[4-[(E)-4-hydroxy-3-[2-(1-hydroxyethyl)imidazol-1-yl]but-1-enyl]phenyl]phenyl]butan-2-one?

The canonical SMILES for 1-hydroxy-4-[4-[4-[(E)-4-hydroxy-3-[2-(1-hydroxyethyl)imidazol-1-yl]but-1-enyl]phenyl]phenyl]butan-2-one is CC(O)c1nccn1C(/C=C/c1ccc(-c2ccc(CCC(=O)CO)cc2)cc1)CO.

What is the InChIKey of 1-hydroxy-4-[4-[4-[(E)-4-hydroxy-3-[2-(1-hydroxyethyl)imidazol-1-yl]but-1-enyl]phenyl]phenyl]butan-2-one?

The InChIKey is IJBGGUZOLHEWEX-WUXMJOGZSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-18(30)25-26-14-15-27(25)23(16-28)12-6-19-2-8-21(9-3-19)22-10-4-20(5-11-22)7-13-24(31)17-29/h2-6,8-12,14-15,18,23,28-30H,7,13,16-17H2,1H3/b12-6+.

What are the key properties of 1-hydroxy-4-[4-[4-[(E)-4-hydroxy-3-[2-(1-hydroxyethyl)imidazol-1-yl]but-1-enyl]phenyl]phenyl]butan-2-one?

1-hydroxy-4-[4-[4-[(E)-4-hydroxy-3-[2-(1-hydroxyethyl)imidazol-1-yl]but-1-enyl]phenyl]phenyl]butan-2-one has a molecular weight of 420.51 g/mol, XLogP of 3.34, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-hydroxy-4-[4-[4-[(E)-4-hydroxy-3-[2-(1-hydroxyethyl)imidazol-1-yl]but-1-enyl]phenyl]phenyl]butan-2-one is sourced from PubChem (CID 170792301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).