prop-2-enyl 4-oxo-4-[3-(2-oxo-2-prop-2-enoxyethyl)-4-[(E)-2-[4-(4-phenylbutoxy)phenyl]ethenyl]indol-1-yl]butanoate

C38H39NO6 — CID 68690267

About prop-2-enyl 4-oxo-4-[3-(2-oxo-2-prop-2-enoxyethyl)-4-[(E)-2-[4-(4-phenylbutoxy)phenyl]ethenyl]indol-1-yl]butanoate

prop-2-enyl 4-oxo-4-[3-(2-oxo-2-prop-2-enoxyethyl)-4-[(E)-2-[4-(4-phenylbutoxy)phenyl]ethenyl]indol-1-yl]butanoate (PubChem CID 68690267) has the molecular formula C38H39NO6 and a molecular weight of 605.73 g/mol. Its IUPAC name is prop-2-enyl 4-oxo-4-[3-(2-oxo-2-prop-2-enoxyethyl)-4-[(E)-2-[4-(4-phenylbutoxy)phenyl]ethenyl]indol-1-yl]butanoate.

Molecular Properties

• Compound Name: prop-2-enyl 4-oxo-4-[3-(2-oxo-2-prop-2-enoxyethyl)-4-[(E)-2-[4-(4-phenylbutoxy)phenyl]ethenyl]indol-1-yl]butanoate
• PubChem CID: 68690267
• Molecular Formula: C38H39NO6
• Molecular Weight: 605.73 g/mol
• Exact Mass: 605.28
• IUPAC Name: prop-2-enyl 4-oxo-4-[3-(2-oxo-2-prop-2-enoxyethyl)-4-[(E)-2-[4-(4-phenylbutoxy)phenyl]ethenyl]indol-1-yl]butanoate
• SMILES: C=CCOC(=O)CCC(=O)n1cc(CC(=O)OCC=C)c2c(/C=C/c3ccc(OCCCCc4ccccc4)cc3)cccc21
• InChI: InChI=1S/C38H39NO6/c1-3-24-44-36(41)23-22-35(40)39-28-32(27-37(42)45-25-4-2)38-31(14-10-15-34(38)39)19-16-30-17-20-33(21-18-30)43-26-9-8-13-29-11-6-5-7-12-29/h3-7,10-12,14-21,28H,1-2,8-9,13,22-27H2/b19-16+
• InChIKey: JIXCXRIHLXDZRB-KNTRCKAVSA-N
• XLogP: 7.63
• TPSA: 83.83 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.73
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 4-oxo-4-[3-(2-oxo-2-prop-2-enoxyethyl)-4-[(E)-2-[4-(4-phenylbutoxy)phenyl]ethenyl]indol-1-yl]butanoate?

The IUPAC name of prop-2-enyl 4-oxo-4-[3-(2-oxo-2-prop-2-enoxyethyl)-4-[(E)-2-[4-(4-phenylbutoxy)phenyl]ethenyl]indol-1-yl]butanoate (CID 68690267) is prop-2-enyl 4-oxo-4-[3-(2-oxo-2-prop-2-enoxyethyl)-4-[(E)-2-[4-(4-phenylbutoxy)phenyl]ethenyl]indol-1-yl]butanoate.

What is the SMILES notation for prop-2-enyl 4-oxo-4-[3-(2-oxo-2-prop-2-enoxyethyl)-4-[(E)-2-[4-(4-phenylbutoxy)phenyl]ethenyl]indol-1-yl]butanoate?

The canonical SMILES for prop-2-enyl 4-oxo-4-[3-(2-oxo-2-prop-2-enoxyethyl)-4-[(E)-2-[4-(4-phenylbutoxy)phenyl]ethenyl]indol-1-yl]butanoate is C=CCOC(=O)CCC(=O)n1cc(CC(=O)OCC=C)c2c(/C=C/c3ccc(OCCCCc4ccccc4)cc3)cccc21.

What is the InChIKey of prop-2-enyl 4-oxo-4-[3-(2-oxo-2-prop-2-enoxyethyl)-4-[(E)-2-[4-(4-phenylbutoxy)phenyl]ethenyl]indol-1-yl]butanoate?

The InChIKey is JIXCXRIHLXDZRB-KNTRCKAVSA-N. The full InChI is InChI=1S/C38H39NO6/c1-3-24-44-36(41)23-22-35(40)39-28-32(27-37(42)45-25-4-2)38-31(14-10-15-34(38)39)19-16-30-17-20-33(21-18-30)43-26-9-8-13-29-11-6-5-7-12-29/h3-7,10-12,14-21,28H,1-2,8-9,13,22-27H2/b19-16+.

What are the key properties of prop-2-enyl 4-oxo-4-[3-(2-oxo-2-prop-2-enoxyethyl)-4-[(E)-2-[4-(4-phenylbutoxy)phenyl]ethenyl]indol-1-yl]butanoate?

prop-2-enyl 4-oxo-4-[3-(2-oxo-2-prop-2-enoxyethyl)-4-[(E)-2-[4-(4-phenylbutoxy)phenyl]ethenyl]indol-1-yl]butanoate has a molecular weight of 605.73 g/mol, XLogP of 7.63, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 4-oxo-4-[3-(2-oxo-2-prop-2-enoxyethyl)-4-[(E)-2-[4-(4-phenylbutoxy)phenyl]ethenyl]indol-1-yl]butanoate is sourced from PubChem (CID 68690267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).