(E)-1-[4-[(2S)-2-hydroxy-3-[4-[(Z)-3-oxo-3-phenylprop-1-enyl]phenoxy]propoxy]phenyl]-3-phenylprop-2-en-1-one

C33H28O5 — CID 124767910

About (E)-1-[4-[(2S)-2-hydroxy-3-[4-[(Z)-3-oxo-3-phenylprop-1-enyl]phenoxy]propoxy]phenyl]-3-phenylprop-2-en-1-one

(E)-1-[4-[(2S)-2-hydroxy-3-[4-[(Z)-3-oxo-3-phenylprop-1-enyl]phenoxy]propoxy]phenyl]-3-phenylprop-2-en-1-one (PubChem CID 124767910) has the molecular formula C33H28O5 and a molecular weight of 504.58 g/mol. Its IUPAC name is (E)-1-[4-[(2S)-2-hydroxy-3-[4-[(Z)-3-oxo-3-phenylprop-1-enyl]phenoxy]propoxy]phenyl]-3-phenylprop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[4-[(2S)-2-hydroxy-3-[4-[(Z)-3-oxo-3-phenylprop-1-enyl]phenoxy]propoxy]phenyl]-3-phenylprop-2-en-1-one
• PubChem CID: 124767910
• Molecular Formula: C33H28O5
• Molecular Weight: 504.58 g/mol
• Exact Mass: 504.19
• IUPAC Name: (E)-1-[4-[(2S)-2-hydroxy-3-[4-[(Z)-3-oxo-3-phenylprop-1-enyl]phenoxy]propoxy]phenyl]-3-phenylprop-2-en-1-one
• SMILES: O=C(/C=C\c1ccc(OC[C@H](O)COc2ccc(C(=O)/C=C/c3ccccc3)cc2)cc1)c1ccccc1
• InChI: InChI=1S/C33H28O5/c34-29(23-37-30-17-11-26(12-18-30)14-22-32(35)27-9-5-2-6-10-27)24-38-31-19-15-28(16-20-31)33(36)21-13-25-7-3-1-4-8-25/h1-22,29,34H,23-24H2/b21-13+,22-14-/t29-/m0/s1
• InChIKey: IBKMCILNGFJQRC-GRNXNNDMSA-N
• XLogP: 6.30
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.58
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[(2S)-2-hydroxy-3-[4-[(Z)-3-oxo-3-phenylprop-1-enyl]phenoxy]propoxy]phenyl]-3-phenylprop-2-en-1-one?

The IUPAC name of (E)-1-[4-[(2S)-2-hydroxy-3-[4-[(Z)-3-oxo-3-phenylprop-1-enyl]phenoxy]propoxy]phenyl]-3-phenylprop-2-en-1-one (CID 124767910) is (E)-1-[4-[(2S)-2-hydroxy-3-[4-[(Z)-3-oxo-3-phenylprop-1-enyl]phenoxy]propoxy]phenyl]-3-phenylprop-2-en-1-one.

What is the SMILES notation for (E)-1-[4-[(2S)-2-hydroxy-3-[4-[(Z)-3-oxo-3-phenylprop-1-enyl]phenoxy]propoxy]phenyl]-3-phenylprop-2-en-1-one?

The canonical SMILES for (E)-1-[4-[(2S)-2-hydroxy-3-[4-[(Z)-3-oxo-3-phenylprop-1-enyl]phenoxy]propoxy]phenyl]-3-phenylprop-2-en-1-one is O=C(/C=C\c1ccc(OC[C@H](O)COc2ccc(C(=O)/C=C/c3ccccc3)cc2)cc1)c1ccccc1.

What is the InChIKey of (E)-1-[4-[(2S)-2-hydroxy-3-[4-[(Z)-3-oxo-3-phenylprop-1-enyl]phenoxy]propoxy]phenyl]-3-phenylprop-2-en-1-one?

The InChIKey is IBKMCILNGFJQRC-GRNXNNDMSA-N. The full InChI is InChI=1S/C33H28O5/c34-29(23-37-30-17-11-26(12-18-30)14-22-32(35)27-9-5-2-6-10-27)24-38-31-19-15-28(16-20-31)33(36)21-13-25-7-3-1-4-8-25/h1-22,29,34H,23-24H2/b21-13+,22-14-/t29-/m0/s1.

What are the key properties of (E)-1-[4-[(2S)-2-hydroxy-3-[4-[(Z)-3-oxo-3-phenylprop-1-enyl]phenoxy]propoxy]phenyl]-3-phenylprop-2-en-1-one?

(E)-1-[4-[(2S)-2-hydroxy-3-[4-[(Z)-3-oxo-3-phenylprop-1-enyl]phenoxy]propoxy]phenyl]-3-phenylprop-2-en-1-one has a molecular weight of 504.58 g/mol, XLogP of 6.30, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-[(2S)-2-hydroxy-3-[4-[(Z)-3-oxo-3-phenylprop-1-enyl]phenoxy]propoxy]phenyl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 124767910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).