ethyl 4-[5-(5-formyl-1-methylpyrrol-3-yl)-5-oxopentoxy]benzoate

C20H23NO5 — CID 3007743

IUPACethyl 4-[5-(5-formyl-1-methylpyrrol-3-yl)-5-oxopentoxy]benzoate
SMILESCCOC(=O)c1ccc(OCCCCC(=O)c2cc(C=O)n(C)c2)cc1
InChIInChI=1S/C20H23NO5/c1-3-25-20(24)15-7-9-18(10-8-15)26-11-5-4-6-19(23)16-12-17(14-22)21(2)13-16/h7-10,12-14H,3-6,11H2,1-2H3
InChIKeySZCPOFPXTZWMJN-UHFFFAOYSA-N
MW357.41 g/mol
LogP3.45
Rot. Bonds10

About ethyl 4-[5-(5-formyl-1-methylpyrrol-3-yl)-5-oxopentoxy]benzoate

ethyl 4-[5-(5-formyl-1-methylpyrrol-3-yl)-5-oxopentoxy]benzoate (PubChem CID 3007743) has the molecular formula C20H23NO5 and a molecular weight of 357.41 g/mol. Its IUPAC name is ethyl 4-[5-(5-formyl-1-methylpyrrol-3-yl)-5-oxopentoxy]benzoate.

Molecular Properties

Compound Nameethyl 4-[5-(5-formyl-1-methylpyrrol-3-yl)-5-oxopentoxy]benzoate
PubChem CID3007743
Molecular FormulaC20H23NO5
Molecular Weight357.41 g/mol
Exact Mass357.16
IUPAC Nameethyl 4-[5-(5-formyl-1-methylpyrrol-3-yl)-5-oxopentoxy]benzoate
SMILESCCOC(=O)c1ccc(OCCCCC(=O)c2cc(C=O)n(C)c2)cc1
InChIInChI=1S/C20H23NO5/c1-3-25-20(24)15-7-9-18(10-8-15)26-11-5-4-6-19(23)16-12-17(14-22)21(2)13-16/h7-10,12-14H,3-6,11H2,1-2H3
InChIKeySZCPOFPXTZWMJN-UHFFFAOYSA-N
XLogP3.45
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-(5-formyl-1-methylpyrrol-3-yl)-5-oxopentoxy]benzoate?
The IUPAC name of ethyl 4-[5-(5-formyl-1-methylpyrrol-3-yl)-5-oxopentoxy]benzoate (CID 3007743) is ethyl 4-[5-(5-formyl-1-methylpyrrol-3-yl)-5-oxopentoxy]benzoate.
What is the SMILES notation for ethyl 4-[5-(5-formyl-1-methylpyrrol-3-yl)-5-oxopentoxy]benzoate?
The canonical SMILES for ethyl 4-[5-(5-formyl-1-methylpyrrol-3-yl)-5-oxopentoxy]benzoate is CCOC(=O)c1ccc(OCCCCC(=O)c2cc(C=O)n(C)c2)cc1.
What is the InChIKey of ethyl 4-[5-(5-formyl-1-methylpyrrol-3-yl)-5-oxopentoxy]benzoate?
The InChIKey is SZCPOFPXTZWMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5/c1-3-25-20(24)15-7-9-18(10-8-15)26-11-5-4-6-19(23)16-12-17(14-22)21(2)13-16/h7-10,12-14H,3-6,11H2,1-2H3.
What are the key properties of ethyl 4-[5-(5-formyl-1-methylpyrrol-3-yl)-5-oxopentoxy]benzoate?
ethyl 4-[5-(5-formyl-1-methylpyrrol-3-yl)-5-oxopentoxy]benzoate has a molecular weight of 357.41 g/mol, XLogP of 3.45, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-(5-formyl-1-methylpyrrol-3-yl)-5-oxopentoxy]benzoate is sourced from PubChem (CID 3007743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).