ethyl 4-[1-[4-[5-[4-(2-methylpropyl)phenyl]pentan-2-yloxy]benzoyl]indolizin-3-yl]butanoate

C36H43NO4 — CID 142638671

About ethyl 4-[1-[4-[5-[4-(2-methylpropyl)phenyl]pentan-2-yloxy]benzoyl]indolizin-3-yl]butanoate

ethyl 4-[1-[4-[5-[4-(2-methylpropyl)phenyl]pentan-2-yloxy]benzoyl]indolizin-3-yl]butanoate (PubChem CID 142638671) has the molecular formula C36H43NO4 and a molecular weight of 553.74 g/mol. Its IUPAC name is ethyl 4-[1-[4-[5-[4-(2-methylpropyl)phenyl]pentan-2-yloxy]benzoyl]indolizin-3-yl]butanoate.

Molecular Properties

• Compound Name: ethyl 4-[1-[4-[5-[4-(2-methylpropyl)phenyl]pentan-2-yloxy]benzoyl]indolizin-3-yl]butanoate
• PubChem CID: 142638671
• Molecular Formula: C36H43NO4
• Molecular Weight: 553.74 g/mol
• Exact Mass: 553.32
• IUPAC Name: ethyl 4-[1-[4-[5-[4-(2-methylpropyl)phenyl]pentan-2-yloxy]benzoyl]indolizin-3-yl]butanoate
• SMILES: CCOC(=O)CCCc1cc(C(=O)c2ccc(OC(C)CCCc3ccc(CC(C)C)cc3)cc2)c2ccccn12
• InChI: InChI=1S/C36H43NO4/c1-5-40-35(38)14-9-12-31-25-33(34-13-6-7-23-37(31)34)36(39)30-19-21-32(22-20-30)41-27(4)10-8-11-28-15-17-29(18-16-28)24-26(2)3/h6-7,13,15-23,25-27H,5,8-12,14,24H2,1-4H3
• InChIKey: FDNIWEZUEIOHCB-UHFFFAOYSA-N
• XLogP: 8.04
• TPSA: 57.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.74
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-[4-[5-[4-(2-methylpropyl)phenyl]pentan-2-yloxy]benzoyl]indolizin-3-yl]butanoate?

The IUPAC name of ethyl 4-[1-[4-[5-[4-(2-methylpropyl)phenyl]pentan-2-yloxy]benzoyl]indolizin-3-yl]butanoate (CID 142638671) is ethyl 4-[1-[4-[5-[4-(2-methylpropyl)phenyl]pentan-2-yloxy]benzoyl]indolizin-3-yl]butanoate.

What is the SMILES notation for ethyl 4-[1-[4-[5-[4-(2-methylpropyl)phenyl]pentan-2-yloxy]benzoyl]indolizin-3-yl]butanoate?

The canonical SMILES for ethyl 4-[1-[4-[5-[4-(2-methylpropyl)phenyl]pentan-2-yloxy]benzoyl]indolizin-3-yl]butanoate is CCOC(=O)CCCc1cc(C(=O)c2ccc(OC(C)CCCc3ccc(CC(C)C)cc3)cc2)c2ccccn12.

What is the InChIKey of ethyl 4-[1-[4-[5-[4-(2-methylpropyl)phenyl]pentan-2-yloxy]benzoyl]indolizin-3-yl]butanoate?

The InChIKey is FDNIWEZUEIOHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43NO4/c1-5-40-35(38)14-9-12-31-25-33(34-13-6-7-23-37(31)34)36(39)30-19-21-32(22-20-30)41-27(4)10-8-11-28-15-17-29(18-16-28)24-26(2)3/h6-7,13,15-23,25-27H,5,8-12,14,24H2,1-4H3.

What are the key properties of ethyl 4-[1-[4-[5-[4-(2-methylpropyl)phenyl]pentan-2-yloxy]benzoyl]indolizin-3-yl]butanoate?

ethyl 4-[1-[4-[5-[4-(2-methylpropyl)phenyl]pentan-2-yloxy]benzoyl]indolizin-3-yl]butanoate has a molecular weight of 553.74 g/mol, XLogP of 8.04, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[1-[4-[5-[4-(2-methylpropyl)phenyl]pentan-2-yloxy]benzoyl]indolizin-3-yl]butanoate is sourced from PubChem (CID 142638671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).