oxalic acid;1-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]ethanone

C18H25NO6 — CID 2950389

IUPACoxalic acid;1-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]ethanone
SMILESCC(=O)c1ccc(OCCCCN2CCCC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C16H23NO2.C2H2O4/c1-14(18)15-6-8-16(9-7-15)19-13-5-4-12-17-10-2-3-11-17;3-1(4)2(5)6/h6-9H,2-5,10-13H2,1H3;(H,3,4)(H,5,6)
InChIKeyFVPYNPJLDDGSLD-UHFFFAOYSA-N
MW351.40 g/mol
LogP2.30
Rot. Bonds7

About oxalic acid;1-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]ethanone

oxalic acid;1-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]ethanone (PubChem CID 2950389) has the molecular formula C18H25NO6 and a molecular weight of 351.40 g/mol. Its IUPAC name is oxalic acid;1-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]ethanone.

Molecular Properties

Compound Nameoxalic acid;1-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]ethanone
PubChem CID2950389
Molecular FormulaC18H25NO6
Molecular Weight351.40 g/mol
Exact Mass351.17
IUPAC Nameoxalic acid;1-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]ethanone
SMILESCC(=O)c1ccc(OCCCCN2CCCC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C16H23NO2.C2H2O4/c1-14(18)15-6-8-16(9-7-15)19-13-5-4-12-17-10-2-3-11-17;3-1(4)2(5)6/h6-9H,2-5,10-13H2,1H3;(H,3,4)(H,5,6)
InChIKeyFVPYNPJLDDGSLD-UHFFFAOYSA-N
XLogP2.30
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 52.30
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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Related Compounds

oxalic acid;1-[3-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenoxy]propyl]piperidine
CID 11949666
1-[4-[3-[(3R)-3-methylpiperidin-1-yl]propoxy]phenyl]ethanone
CID 7067763
1-[6-(4-bromophenoxy)hexyl]piperidine;oxalic acid
CID 146051025
1-[3-(4-fluorophenoxy)propyl]azepane;oxalic acid
CID 2944017
ethane;4-(2-piperidin-1-ylethoxy)benzoic acid
CID 142014809
4-(3-pyrrolidin-1-ylpropoxy)benzamide
CID 91431700
1-[4-[4-(2-methylbutan-2-yl)phenoxy]butyl]piperidine;oxalic acid
CID 2922263
1-[4-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]butoxy]phenyl]ethanone
CID 7380050
4-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]benzoic acid
CID 18678227
1-[4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]ethanone
CID 39201900
4-[4-(2-piperidin-1-ylethoxy)phenyl]benzoic acid
CID 19085087
1-[4-(4-iodophenoxy)butyl]pyrrolidine
CID 2232625

Frequently Asked Questions

What is the IUPAC name of oxalic acid;1-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]ethanone?
The IUPAC name of oxalic acid;1-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]ethanone (CID 2950389) is oxalic acid;1-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]ethanone.
What is the SMILES notation for oxalic acid;1-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]ethanone?
The canonical SMILES for oxalic acid;1-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]ethanone is CC(=O)c1ccc(OCCCCN2CCCC2)cc1.O=C(O)C(=O)O.
What is the InChIKey of oxalic acid;1-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]ethanone?
The InChIKey is FVPYNPJLDDGSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2.C2H2O4/c1-14(18)15-6-8-16(9-7-15)19-13-5-4-12-17-10-2-3-11-17;3-1(4)2(5)6/h6-9H,2-5,10-13H2,1H3;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;1-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]ethanone?
oxalic acid;1-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]ethanone has a molecular weight of 351.40 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;1-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]ethanone is sourced from PubChem (CID 2950389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).