1-[4-(4-ethoxyphenoxy)butyl]pyrrolidine;oxalic acid

C18H27NO6 — CID 2924124

IUPAC1-[4-(4-ethoxyphenoxy)butyl]pyrrolidine;oxalic acid
SMILESCCOc1ccc(OCCCCN2CCCC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C16H25NO2.C2H2O4/c1-2-18-15-7-9-16(10-8-15)19-14-6-5-13-17-11-3-4-12-17;3-1(4)2(5)6/h7-10H,2-6,11-14H2,1H3;(H,3,4)(H,5,6)
InChIKeyFIVGFYQUXJOYLD-UHFFFAOYSA-N
MW353.42 g/mol
LogP2.50
Rot. Bonds8

About 1-[4-(4-ethoxyphenoxy)butyl]pyrrolidine;oxalic acid

1-[4-(4-ethoxyphenoxy)butyl]pyrrolidine;oxalic acid (PubChem CID 2924124) has the molecular formula C18H27NO6 and a molecular weight of 353.42 g/mol. Its IUPAC name is 1-[4-(4-ethoxyphenoxy)butyl]pyrrolidine;oxalic acid.

Molecular Properties

Compound Name1-[4-(4-ethoxyphenoxy)butyl]pyrrolidine;oxalic acid
PubChem CID2924124
Molecular FormulaC18H27NO6
Molecular Weight353.42 g/mol
Exact Mass353.18
IUPAC Name1-[4-(4-ethoxyphenoxy)butyl]pyrrolidine;oxalic acid
SMILESCCOc1ccc(OCCCCN2CCCC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C16H25NO2.C2H2O4/c1-2-18-15-7-9-16(10-8-15)19-14-6-5-13-17-11-3-4-12-17;3-1(4)2(5)6/h7-10H,2-6,11-14H2,1H3;(H,3,4)(H,5,6)
InChIKeyFIVGFYQUXJOYLD-UHFFFAOYSA-N
XLogP2.50
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-ethoxyphenoxy)butyl]pyrrolidine;oxalic acid?
The IUPAC name of 1-[4-(4-ethoxyphenoxy)butyl]pyrrolidine;oxalic acid (CID 2924124) is 1-[4-(4-ethoxyphenoxy)butyl]pyrrolidine;oxalic acid.
What is the SMILES notation for 1-[4-(4-ethoxyphenoxy)butyl]pyrrolidine;oxalic acid?
The canonical SMILES for 1-[4-(4-ethoxyphenoxy)butyl]pyrrolidine;oxalic acid is CCOc1ccc(OCCCCN2CCCC2)cc1.O=C(O)C(=O)O.
What is the InChIKey of 1-[4-(4-ethoxyphenoxy)butyl]pyrrolidine;oxalic acid?
The InChIKey is FIVGFYQUXJOYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2.C2H2O4/c1-2-18-15-7-9-16(10-8-15)19-14-6-5-13-17-11-3-4-12-17;3-1(4)2(5)6/h7-10H,2-6,11-14H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-[4-(4-ethoxyphenoxy)butyl]pyrrolidine;oxalic acid?
1-[4-(4-ethoxyphenoxy)butyl]pyrrolidine;oxalic acid has a molecular weight of 353.42 g/mol, XLogP of 2.50, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-ethoxyphenoxy)butyl]pyrrolidine;oxalic acid is sourced from PubChem (CID 2924124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).