oxalic acid;1-[4-(2-phenylphenoxy)butyl]piperidine

C23H29NO5 — CID 2922794

IUPACoxalic acid;1-[4-(2-phenylphenoxy)butyl]piperidine
SMILESO=C(O)C(=O)O.c1ccc(-c2ccccc2OCCCCN2CCCCC2)cc1
InChIInChI=1S/C21H27NO.C2H2O4/c1-3-11-19(12-4-1)20-13-5-6-14-21(20)23-18-10-9-17-22-15-7-2-8-16-22;3-1(4)2(5)6/h1,3-6,11-14H,2,7-10,15-18H2;(H,3,4)(H,5,6)
InChIKeyMXIUDLCMXYODCM-UHFFFAOYSA-N
MW399.49 g/mol
LogP4.15
Rot. Bonds7

About oxalic acid;1-[4-(2-phenylphenoxy)butyl]piperidine

oxalic acid;1-[4-(2-phenylphenoxy)butyl]piperidine (PubChem CID 2922794) has the molecular formula C23H29NO5 and a molecular weight of 399.49 g/mol. Its IUPAC name is oxalic acid;1-[4-(2-phenylphenoxy)butyl]piperidine.

Molecular Properties

Compound Nameoxalic acid;1-[4-(2-phenylphenoxy)butyl]piperidine
PubChem CID2922794
Molecular FormulaC23H29NO5
Molecular Weight399.49 g/mol
Exact Mass399.20
IUPAC Nameoxalic acid;1-[4-(2-phenylphenoxy)butyl]piperidine
SMILESO=C(O)C(=O)O.c1ccc(-c2ccccc2OCCCCN2CCCCC2)cc1
InChIInChI=1S/C21H27NO.C2H2O4/c1-3-11-19(12-4-1)20-13-5-6-14-21(20)23-18-10-9-17-22-15-7-2-8-16-22;3-1(4)2(5)6/h1,3-6,11-14H,2,7-10,15-18H2;(H,3,4)(H,5,6)
InChIKeyMXIUDLCMXYODCM-UHFFFAOYSA-N
XLogP4.15
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 oxalic acid;1-[4-(2-phenylphenoxy)butyl]piperidine?
The IUPAC name of oxalic acid;1-[4-(2-phenylphenoxy)butyl]piperidine (CID 2922794) is oxalic acid;1-[4-(2-phenylphenoxy)butyl]piperidine.
What is the SMILES notation for oxalic acid;1-[4-(2-phenylphenoxy)butyl]piperidine?
The canonical SMILES for oxalic acid;1-[4-(2-phenylphenoxy)butyl]piperidine is O=C(O)C(=O)O.c1ccc(-c2ccccc2OCCCCN2CCCCC2)cc1.
What is the InChIKey of oxalic acid;1-[4-(2-phenylphenoxy)butyl]piperidine?
The InChIKey is MXIUDLCMXYODCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO.C2H2O4/c1-3-11-19(12-4-1)20-13-5-6-14-21(20)23-18-10-9-17-22-15-7-2-8-16-22;3-1(4)2(5)6/h1,3-6,11-14H,2,7-10,15-18H2;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;1-[4-(2-phenylphenoxy)butyl]piperidine?
oxalic acid;1-[4-(2-phenylphenoxy)butyl]piperidine has a molecular weight of 399.49 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;1-[4-(2-phenylphenoxy)butyl]piperidine is sourced from PubChem (CID 2922794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).