oxalic acid;2-phenyl-1-[4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]ethanone

C24H30N2O8 — CID 17366036

IUPACoxalic acid;2-phenyl-1-[4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]ethanone
SMILESCOc1cc(OC)c(OC)cc1CN1CCN(C(=O)Cc2ccccc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C22H28N2O4.C2H2O4/c1-26-19-15-21(28-3)20(27-2)14-18(19)16-23-9-11-24(12-10-23)22(25)13-17-7-5-4-6-8-17;3-1(4)2(5)6/h4-8,14-15H,9-13,16H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyTVTGMFVCLDPZNO-UHFFFAOYSA-N
MW474.51 g/mol
LogP1.75
Rot. Bonds7

About oxalic acid;2-phenyl-1-[4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]ethanone

oxalic acid;2-phenyl-1-[4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]ethanone (PubChem CID 17366036) has the molecular formula C24H30N2O8 and a molecular weight of 474.51 g/mol. Its IUPAC name is oxalic acid;2-phenyl-1-[4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Nameoxalic acid;2-phenyl-1-[4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]ethanone
PubChem CID17366036
Molecular FormulaC24H30N2O8
Molecular Weight474.51 g/mol
Exact Mass474.20
IUPAC Nameoxalic acid;2-phenyl-1-[4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]ethanone
SMILESCOc1cc(OC)c(OC)cc1CN1CCN(C(=O)Cc2ccccc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C22H28N2O4.C2H2O4/c1-26-19-15-21(28-3)20(27-2)14-18(19)16-23-9-11-24(12-10-23)22(25)13-17-7-5-4-6-8-17;3-1(4)2(5)6/h4-8,14-15H,9-13,16H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyTVTGMFVCLDPZNO-UHFFFAOYSA-N
XLogP1.75
TPSA125.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.51
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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;2-phenyl-1-[4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]ethanone?
The IUPAC name of oxalic acid;2-phenyl-1-[4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]ethanone (CID 17366036) is oxalic acid;2-phenyl-1-[4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for oxalic acid;2-phenyl-1-[4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]ethanone?
The canonical SMILES for oxalic acid;2-phenyl-1-[4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]ethanone is COc1cc(OC)c(OC)cc1CN1CCN(C(=O)Cc2ccccc2)CC1.O=C(O)C(=O)O.
What is the InChIKey of oxalic acid;2-phenyl-1-[4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]ethanone?
The InChIKey is TVTGMFVCLDPZNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4.C2H2O4/c1-26-19-15-21(28-3)20(27-2)14-18(19)16-23-9-11-24(12-10-23)22(25)13-17-7-5-4-6-8-17;3-1(4)2(5)6/h4-8,14-15H,9-13,16H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;2-phenyl-1-[4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]ethanone?
oxalic acid;2-phenyl-1-[4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]ethanone has a molecular weight of 474.51 g/mol, XLogP of 1.75, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;2-phenyl-1-[4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 17366036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).