[4-[(E)-1-[4-[2-hydroxy-3-(propylamino)propoxy]phenyl]-2-phenylbut-1-enyl]phenyl] acetate

C30H35NO4 — CID 67846828

About [4-[(E)-1-[4-[2-hydroxy-3-(propylamino)propoxy]phenyl]-2-phenylbut-1-enyl]phenyl] acetate

[4-[(E)-1-[4-[2-hydroxy-3-(propylamino)propoxy]phenyl]-2-phenylbut-1-enyl]phenyl] acetate (PubChem CID 67846828) has the molecular formula C30H35NO4 and a molecular weight of 473.61 g/mol. Its IUPAC name is [4-[(E)-1-[4-[2-hydroxy-3-(propylamino)propoxy]phenyl]-2-phenylbut-1-enyl]phenyl] acetate.

Molecular Properties

• Compound Name: [4-[(E)-1-[4-[2-hydroxy-3-(propylamino)propoxy]phenyl]-2-phenylbut-1-enyl]phenyl] acetate
• PubChem CID: 67846828
• Molecular Formula: C30H35NO4
• Molecular Weight: 473.61 g/mol
• Exact Mass: 473.26
• IUPAC Name: [4-[(E)-1-[4-[2-hydroxy-3-(propylamino)propoxy]phenyl]-2-phenylbut-1-enyl]phenyl] acetate
• SMILES: CCCNCC(O)COc1ccc(/C(=C(/CC)c2ccccc2)c2ccc(OC(C)=O)cc2)cc1
• InChI: InChI=1S/C30H35NO4/c1-4-19-31-20-26(33)21-34-27-15-11-24(12-16-27)30(29(5-2)23-9-7-6-8-10-23)25-13-17-28(18-14-25)35-22(3)32/h6-18,26,31,33H,4-5,19-21H2,1-3H3/b30-29+
• InChIKey: FREVMIBASAKBNE-QVIHXGFCSA-N
• XLogP: 5.72
• TPSA: 67.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.61
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-1-[4-[2-hydroxy-3-(propylamino)propoxy]phenyl]-2-phenylbut-1-enyl]phenyl] acetate?

The IUPAC name of [4-[(E)-1-[4-[2-hydroxy-3-(propylamino)propoxy]phenyl]-2-phenylbut-1-enyl]phenyl] acetate (CID 67846828) is [4-[(E)-1-[4-[2-hydroxy-3-(propylamino)propoxy]phenyl]-2-phenylbut-1-enyl]phenyl] acetate.

What is the SMILES notation for [4-[(E)-1-[4-[2-hydroxy-3-(propylamino)propoxy]phenyl]-2-phenylbut-1-enyl]phenyl] acetate?

The canonical SMILES for [4-[(E)-1-[4-[2-hydroxy-3-(propylamino)propoxy]phenyl]-2-phenylbut-1-enyl]phenyl] acetate is CCCNCC(O)COc1ccc(/C(=C(/CC)c2ccccc2)c2ccc(OC(C)=O)cc2)cc1.

What is the InChIKey of [4-[(E)-1-[4-[2-hydroxy-3-(propylamino)propoxy]phenyl]-2-phenylbut-1-enyl]phenyl] acetate?

The InChIKey is FREVMIBASAKBNE-QVIHXGFCSA-N. The full InChI is InChI=1S/C30H35NO4/c1-4-19-31-20-26(33)21-34-27-15-11-24(12-16-27)30(29(5-2)23-9-7-6-8-10-23)25-13-17-28(18-14-25)35-22(3)32/h6-18,26,31,33H,4-5,19-21H2,1-3H3/b30-29+.

What are the key properties of [4-[(E)-1-[4-[2-hydroxy-3-(propylamino)propoxy]phenyl]-2-phenylbut-1-enyl]phenyl] acetate?

[4-[(E)-1-[4-[2-hydroxy-3-(propylamino)propoxy]phenyl]-2-phenylbut-1-enyl]phenyl] acetate has a molecular weight of 473.61 g/mol, XLogP of 5.72, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(E)-1-[4-[2-hydroxy-3-(propylamino)propoxy]phenyl]-2-phenylbut-1-enyl]phenyl] acetate is sourced from PubChem (CID 67846828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).