ethyl 4-[1-[3-[(Z)-2-[4-(2-methylpropyl)phenyl]ethenyl]benzoyl]indolizin-3-yl]butanoate

C33H35NO3 — CID 70278301

About ethyl 4-[1-[3-[(Z)-2-[4-(2-methylpropyl)phenyl]ethenyl]benzoyl]indolizin-3-yl]butanoate

ethyl 4-[1-[3-[(Z)-2-[4-(2-methylpropyl)phenyl]ethenyl]benzoyl]indolizin-3-yl]butanoate (PubChem CID 70278301) has the molecular formula C33H35NO3 and a molecular weight of 493.65 g/mol. Its IUPAC name is ethyl 4-[1-[3-[(Z)-2-[4-(2-methylpropyl)phenyl]ethenyl]benzoyl]indolizin-3-yl]butanoate.

Molecular Properties

• Compound Name: ethyl 4-[1-[3-[(Z)-2-[4-(2-methylpropyl)phenyl]ethenyl]benzoyl]indolizin-3-yl]butanoate
• PubChem CID: 70278301
• Molecular Formula: C33H35NO3
• Molecular Weight: 493.65 g/mol
• Exact Mass: 493.26
• IUPAC Name: ethyl 4-[1-[3-[(Z)-2-[4-(2-methylpropyl)phenyl]ethenyl]benzoyl]indolizin-3-yl]butanoate
• SMILES: CCOC(=O)CCCc1cc(C(=O)c2cccc(/C=C\c3ccc(CC(C)C)cc3)c2)c2ccccn12
• InChI: InChI=1S/C33H35NO3/c1-4-37-32(35)13-8-11-29-23-30(31-12-5-6-20-34(29)31)33(36)28-10-7-9-26(22-28)17-14-25-15-18-27(19-16-25)21-24(2)3/h5-7,9-10,12,14-20,22-24H,4,8,11,13,21H2,1-3H3/b17-14-
• InChIKey: ZCGGTIYTUBGUDM-VKAVYKQESA-N
• XLogP: 7.43
• TPSA: 47.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.65
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-[3-[(Z)-2-[4-(2-methylpropyl)phenyl]ethenyl]benzoyl]indolizin-3-yl]butanoate?

The IUPAC name of ethyl 4-[1-[3-[(Z)-2-[4-(2-methylpropyl)phenyl]ethenyl]benzoyl]indolizin-3-yl]butanoate (CID 70278301) is ethyl 4-[1-[3-[(Z)-2-[4-(2-methylpropyl)phenyl]ethenyl]benzoyl]indolizin-3-yl]butanoate.

What is the SMILES notation for ethyl 4-[1-[3-[(Z)-2-[4-(2-methylpropyl)phenyl]ethenyl]benzoyl]indolizin-3-yl]butanoate?

The canonical SMILES for ethyl 4-[1-[3-[(Z)-2-[4-(2-methylpropyl)phenyl]ethenyl]benzoyl]indolizin-3-yl]butanoate is CCOC(=O)CCCc1cc(C(=O)c2cccc(/C=C\c3ccc(CC(C)C)cc3)c2)c2ccccn12.

What is the InChIKey of ethyl 4-[1-[3-[(Z)-2-[4-(2-methylpropyl)phenyl]ethenyl]benzoyl]indolizin-3-yl]butanoate?

The InChIKey is ZCGGTIYTUBGUDM-VKAVYKQESA-N. The full InChI is InChI=1S/C33H35NO3/c1-4-37-32(35)13-8-11-29-23-30(31-12-5-6-20-34(29)31)33(36)28-10-7-9-26(22-28)17-14-25-15-18-27(19-16-25)21-24(2)3/h5-7,9-10,12,14-20,22-24H,4,8,11,13,21H2,1-3H3/b17-14-.

What are the key properties of ethyl 4-[1-[3-[(Z)-2-[4-(2-methylpropyl)phenyl]ethenyl]benzoyl]indolizin-3-yl]butanoate?

ethyl 4-[1-[3-[(Z)-2-[4-(2-methylpropyl)phenyl]ethenyl]benzoyl]indolizin-3-yl]butanoate has a molecular weight of 493.65 g/mol, XLogP of 7.43, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[1-[3-[(Z)-2-[4-(2-methylpropyl)phenyl]ethenyl]benzoyl]indolizin-3-yl]butanoate is sourced from PubChem (CID 70278301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).