ethyl 2-ethoxy-3-[4-[2-[3-phenyl-2,5-di(propan-2-yl)pyrrol-1-yl]ethoxy]phenyl]propanoate

C31H41NO4 — CID 10228297

About ethyl 2-ethoxy-3-[4-[2-[3-phenyl-2,5-di(propan-2-yl)pyrrol-1-yl]ethoxy]phenyl]propanoate

ethyl 2-ethoxy-3-[4-[2-[3-phenyl-2,5-di(propan-2-yl)pyrrol-1-yl]ethoxy]phenyl]propanoate (PubChem CID 10228297) has the molecular formula C31H41NO4 and a molecular weight of 491.67 g/mol. Its IUPAC name is ethyl 2-ethoxy-3-[4-[2-[3-phenyl-2,5-di(propan-2-yl)pyrrol-1-yl]ethoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: ethyl 2-ethoxy-3-[4-[2-[3-phenyl-2,5-di(propan-2-yl)pyrrol-1-yl]ethoxy]phenyl]propanoate
• PubChem CID: 10228297
• Molecular Formula: C31H41NO4
• Molecular Weight: 491.67 g/mol
• Exact Mass: 491.30
• IUPAC Name: ethyl 2-ethoxy-3-[4-[2-[3-phenyl-2,5-di(propan-2-yl)pyrrol-1-yl]ethoxy]phenyl]propanoate
• SMILES: CCOC(=O)C(Cc1ccc(OCCn2c(C(C)C)cc(-c3ccccc3)c2C(C)C)cc1)OCC
• InChI: InChI=1S/C31H41NO4/c1-7-34-29(31(33)35-8-2)20-24-14-16-26(17-15-24)36-19-18-32-28(22(3)4)21-27(30(32)23(5)6)25-12-10-9-11-13-25/h9-17,21-23,29H,7-8,18-20H2,1-6H3
• InChIKey: NTOWKZVQKIFUBF-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 49.69 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.67
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethoxy-3-[4-[2-[3-phenyl-2,5-di(propan-2-yl)pyrrol-1-yl]ethoxy]phenyl]propanoate?

The IUPAC name of ethyl 2-ethoxy-3-[4-[2-[3-phenyl-2,5-di(propan-2-yl)pyrrol-1-yl]ethoxy]phenyl]propanoate (CID 10228297) is ethyl 2-ethoxy-3-[4-[2-[3-phenyl-2,5-di(propan-2-yl)pyrrol-1-yl]ethoxy]phenyl]propanoate.

What is the SMILES notation for ethyl 2-ethoxy-3-[4-[2-[3-phenyl-2,5-di(propan-2-yl)pyrrol-1-yl]ethoxy]phenyl]propanoate?

The canonical SMILES for ethyl 2-ethoxy-3-[4-[2-[3-phenyl-2,5-di(propan-2-yl)pyrrol-1-yl]ethoxy]phenyl]propanoate is CCOC(=O)C(Cc1ccc(OCCn2c(C(C)C)cc(-c3ccccc3)c2C(C)C)cc1)OCC.

What is the InChIKey of ethyl 2-ethoxy-3-[4-[2-[3-phenyl-2,5-di(propan-2-yl)pyrrol-1-yl]ethoxy]phenyl]propanoate?

The InChIKey is NTOWKZVQKIFUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41NO4/c1-7-34-29(31(33)35-8-2)20-24-14-16-26(17-15-24)36-19-18-32-28(22(3)4)21-27(30(32)23(5)6)25-12-10-9-11-13-25/h9-17,21-23,29H,7-8,18-20H2,1-6H3.

What are the key properties of ethyl 2-ethoxy-3-[4-[2-[3-phenyl-2,5-di(propan-2-yl)pyrrol-1-yl]ethoxy]phenyl]propanoate?

ethyl 2-ethoxy-3-[4-[2-[3-phenyl-2,5-di(propan-2-yl)pyrrol-1-yl]ethoxy]phenyl]propanoate has a molecular weight of 491.67 g/mol, XLogP of 6.99, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-ethoxy-3-[4-[2-[3-phenyl-2,5-di(propan-2-yl)pyrrol-1-yl]ethoxy]phenyl]propanoate is sourced from PubChem (CID 10228297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).