methyl 2-ethoxy-3-[6-[2-[2-(4-methoxyphenyl)-5-methylpyrrol-1-yl]ethoxy]naphthalen-2-yl]propanoate

C30H33NO5 — CID 22168765

About methyl 2-ethoxy-3-[6-[2-[2-(4-methoxyphenyl)-5-methylpyrrol-1-yl]ethoxy]naphthalen-2-yl]propanoate

methyl 2-ethoxy-3-[6-[2-[2-(4-methoxyphenyl)-5-methylpyrrol-1-yl]ethoxy]naphthalen-2-yl]propanoate (PubChem CID 22168765) has the molecular formula C30H33NO5 and a molecular weight of 487.60 g/mol. Its IUPAC name is methyl 2-ethoxy-3-[6-[2-[2-(4-methoxyphenyl)-5-methylpyrrol-1-yl]ethoxy]naphthalen-2-yl]propanoate.

Molecular Properties

• Compound Name: methyl 2-ethoxy-3-[6-[2-[2-(4-methoxyphenyl)-5-methylpyrrol-1-yl]ethoxy]naphthalen-2-yl]propanoate
• PubChem CID: 22168765
• Molecular Formula: C30H33NO5
• Molecular Weight: 487.60 g/mol
• Exact Mass: 487.24
• IUPAC Name: methyl 2-ethoxy-3-[6-[2-[2-(4-methoxyphenyl)-5-methylpyrrol-1-yl]ethoxy]naphthalen-2-yl]propanoate
• SMILES: CCOC(Cc1ccc2cc(OCCn3c(C)ccc3-c3ccc(OC)cc3)ccc2c1)C(=O)OC
• InChI: InChI=1S/C30H33NO5/c1-5-35-29(30(32)34-4)19-22-7-8-25-20-27(14-11-24(25)18-22)36-17-16-31-21(2)6-15-28(31)23-9-12-26(33-3)13-10-23/h6-15,18,20,29H,5,16-17,19H2,1-4H3
• InChIKey: VPBZEACYQBFNEH-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 58.92 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.60
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_C(8)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethoxy-3-[6-[2-[2-(4-methoxyphenyl)-5-methylpyrrol-1-yl]ethoxy]naphthalen-2-yl]propanoate?

The IUPAC name of methyl 2-ethoxy-3-[6-[2-[2-(4-methoxyphenyl)-5-methylpyrrol-1-yl]ethoxy]naphthalen-2-yl]propanoate (CID 22168765) is methyl 2-ethoxy-3-[6-[2-[2-(4-methoxyphenyl)-5-methylpyrrol-1-yl]ethoxy]naphthalen-2-yl]propanoate.

What is the SMILES notation for methyl 2-ethoxy-3-[6-[2-[2-(4-methoxyphenyl)-5-methylpyrrol-1-yl]ethoxy]naphthalen-2-yl]propanoate?

The canonical SMILES for methyl 2-ethoxy-3-[6-[2-[2-(4-methoxyphenyl)-5-methylpyrrol-1-yl]ethoxy]naphthalen-2-yl]propanoate is CCOC(Cc1ccc2cc(OCCn3c(C)ccc3-c3ccc(OC)cc3)ccc2c1)C(=O)OC.

What is the InChIKey of methyl 2-ethoxy-3-[6-[2-[2-(4-methoxyphenyl)-5-methylpyrrol-1-yl]ethoxy]naphthalen-2-yl]propanoate?

The InChIKey is VPBZEACYQBFNEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33NO5/c1-5-35-29(30(32)34-4)19-22-7-8-25-20-27(14-11-24(25)18-22)36-17-16-31-21(2)6-15-28(31)23-9-12-26(33-3)13-10-23/h6-15,18,20,29H,5,16-17,19H2,1-4H3.

What are the key properties of methyl 2-ethoxy-3-[6-[2-[2-(4-methoxyphenyl)-5-methylpyrrol-1-yl]ethoxy]naphthalen-2-yl]propanoate?

methyl 2-ethoxy-3-[6-[2-[2-(4-methoxyphenyl)-5-methylpyrrol-1-yl]ethoxy]naphthalen-2-yl]propanoate has a molecular weight of 487.60 g/mol, XLogP of 5.82, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-ethoxy-3-[6-[2-[2-(4-methoxyphenyl)-5-methylpyrrol-1-yl]ethoxy]naphthalen-2-yl]propanoate is sourced from PubChem (CID 22168765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).