ethyl (2S)-2-ethoxy-3-[4-[(E)-3-phenanthren-9-ylprop-2-enoxy]phenyl]propanoate

C30H30O4 — CID 87999663

About ethyl (2S)-2-ethoxy-3-[4-[(E)-3-phenanthren-9-ylprop-2-enoxy]phenyl]propanoate

ethyl (2S)-2-ethoxy-3-[4-[(E)-3-phenanthren-9-ylprop-2-enoxy]phenyl]propanoate (PubChem CID 87999663) has the molecular formula C30H30O4 and a molecular weight of 454.57 g/mol. Its IUPAC name is ethyl (2S)-2-ethoxy-3-[4-[(E)-3-phenanthren-9-ylprop-2-enoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-ethoxy-3-[4-[(E)-3-phenanthren-9-ylprop-2-enoxy]phenyl]propanoate
• PubChem CID: 87999663
• Molecular Formula: C30H30O4
• Molecular Weight: 454.57 g/mol
• Exact Mass: 454.21
• IUPAC Name: ethyl (2S)-2-ethoxy-3-[4-[(E)-3-phenanthren-9-ylprop-2-enoxy]phenyl]propanoate
• SMILES: CCOC(=O)[C@H](Cc1ccc(OC/C=C/c2cc3ccccc3c3ccccc23)cc1)OCC
• InChI: InChI=1S/C30H30O4/c1-3-32-29(30(31)33-4-2)20-22-15-17-25(18-16-22)34-19-9-11-24-21-23-10-5-6-12-26(23)28-14-8-7-13-27(24)28/h5-18,21,29H,3-4,19-20H2,1-2H3/b11-9+/t29-/m0/s1
• InChIKey: BXQGBOGGOJKDJG-KENNHUPKSA-N
• XLogP: 6.60
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.57
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-ethoxy-3-[4-[(E)-3-phenanthren-9-ylprop-2-enoxy]phenyl]propanoate?

The IUPAC name of ethyl (2S)-2-ethoxy-3-[4-[(E)-3-phenanthren-9-ylprop-2-enoxy]phenyl]propanoate (CID 87999663) is ethyl (2S)-2-ethoxy-3-[4-[(E)-3-phenanthren-9-ylprop-2-enoxy]phenyl]propanoate.

What is the SMILES notation for ethyl (2S)-2-ethoxy-3-[4-[(E)-3-phenanthren-9-ylprop-2-enoxy]phenyl]propanoate?

The canonical SMILES for ethyl (2S)-2-ethoxy-3-[4-[(E)-3-phenanthren-9-ylprop-2-enoxy]phenyl]propanoate is CCOC(=O)[C@H](Cc1ccc(OC/C=C/c2cc3ccccc3c3ccccc23)cc1)OCC.

What is the InChIKey of ethyl (2S)-2-ethoxy-3-[4-[(E)-3-phenanthren-9-ylprop-2-enoxy]phenyl]propanoate?

The InChIKey is BXQGBOGGOJKDJG-KENNHUPKSA-N. The full InChI is InChI=1S/C30H30O4/c1-3-32-29(30(31)33-4-2)20-22-15-17-25(18-16-22)34-19-9-11-24-21-23-10-5-6-12-26(23)28-14-8-7-13-27(24)28/h5-18,21,29H,3-4,19-20H2,1-2H3/b11-9+/t29-/m0/s1.

What are the key properties of ethyl (2S)-2-ethoxy-3-[4-[(E)-3-phenanthren-9-ylprop-2-enoxy]phenyl]propanoate?

ethyl (2S)-2-ethoxy-3-[4-[(E)-3-phenanthren-9-ylprop-2-enoxy]phenyl]propanoate has a molecular weight of 454.57 g/mol, XLogP of 6.60, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-ethoxy-3-[4-[(E)-3-phenanthren-9-ylprop-2-enoxy]phenyl]propanoate is sourced from PubChem (CID 87999663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).