oxalic acid;(3R,4S)-3-[(3-phenoxyphenoxy)methyl]-4-phenylpiperidine

C26H27NO6 — CID 67638077

IUPACoxalic acid;(3R,4S)-3-[(3-phenoxyphenoxy)methyl]-4-phenylpiperidine
SMILESO=C(O)C(=O)O.c1ccc(Oc2cccc(OC[C@H]3CNCC[C@@H]3c3ccccc3)c2)cc1
InChIInChI=1S/C24H25NO2.C2H2O4/c1-3-8-19(9-4-1)24-14-15-25-17-20(24)18-26-22-12-7-13-23(16-22)27-21-10-5-2-6-11-21;3-1(4)2(5)6/h1-13,16,20,24-25H,14-15,17-18H2;(H,3,4)(H,5,6)/t20-,24-;/m1./s1
InChIKeyMXQLXPCHESCEMU-OSMGBBKRSA-N
MW449.50 g/mol
LogP4.41
Rot. Bonds6

About oxalic acid;(3R,4S)-3-[(3-phenoxyphenoxy)methyl]-4-phenylpiperidine

oxalic acid;(3R,4S)-3-[(3-phenoxyphenoxy)methyl]-4-phenylpiperidine (PubChem CID 67638077) has the molecular formula C26H27NO6 and a molecular weight of 449.50 g/mol. Its IUPAC name is oxalic acid;(3R,4S)-3-[(3-phenoxyphenoxy)methyl]-4-phenylpiperidine.

Molecular Properties

Compound Nameoxalic acid;(3R,4S)-3-[(3-phenoxyphenoxy)methyl]-4-phenylpiperidine
PubChem CID67638077
Molecular FormulaC26H27NO6
Molecular Weight449.50 g/mol
Exact Mass449.18
IUPAC Nameoxalic acid;(3R,4S)-3-[(3-phenoxyphenoxy)methyl]-4-phenylpiperidine
SMILESO=C(O)C(=O)O.c1ccc(Oc2cccc(OC[C@H]3CNCC[C@@H]3c3ccccc3)c2)cc1
InChIInChI=1S/C24H25NO2.C2H2O4/c1-3-8-19(9-4-1)24-14-15-25-17-20(24)18-26-22-12-7-13-23(16-22)27-21-10-5-2-6-11-21;3-1(4)2(5)6/h1-13,16,20,24-25H,14-15,17-18H2;(H,3,4)(H,5,6)/t20-,24-;/m1./s1
InChIKeyMXQLXPCHESCEMU-OSMGBBKRSA-N
XLogP4.41
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of oxalic acid;(3R,4S)-3-[(3-phenoxyphenoxy)methyl]-4-phenylpiperidine?
The IUPAC name of oxalic acid;(3R,4S)-3-[(3-phenoxyphenoxy)methyl]-4-phenylpiperidine (CID 67638077) is oxalic acid;(3R,4S)-3-[(3-phenoxyphenoxy)methyl]-4-phenylpiperidine.
What is the SMILES notation for oxalic acid;(3R,4S)-3-[(3-phenoxyphenoxy)methyl]-4-phenylpiperidine?
The canonical SMILES for oxalic acid;(3R,4S)-3-[(3-phenoxyphenoxy)methyl]-4-phenylpiperidine is O=C(O)C(=O)O.c1ccc(Oc2cccc(OC[C@H]3CNCC[C@@H]3c3ccccc3)c2)cc1.
What is the InChIKey of oxalic acid;(3R,4S)-3-[(3-phenoxyphenoxy)methyl]-4-phenylpiperidine?
The InChIKey is MXQLXPCHESCEMU-OSMGBBKRSA-N. The full InChI is InChI=1S/C24H25NO2.C2H2O4/c1-3-8-19(9-4-1)24-14-15-25-17-20(24)18-26-22-12-7-13-23(16-22)27-21-10-5-2-6-11-21;3-1(4)2(5)6/h1-13,16,20,24-25H,14-15,17-18H2;(H,3,4)(H,5,6)/t20-,24-;/m1./s1.
What are the key properties of oxalic acid;(3R,4S)-3-[(3-phenoxyphenoxy)methyl]-4-phenylpiperidine?
oxalic acid;(3R,4S)-3-[(3-phenoxyphenoxy)methyl]-4-phenylpiperidine has a molecular weight of 449.50 g/mol, XLogP of 4.41, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;(3R,4S)-3-[(3-phenoxyphenoxy)methyl]-4-phenylpiperidine is sourced from PubChem (CID 67638077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).