oxalic acid;(4-phenylphenyl)-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone

C29H32N2O8 — CID 2880001

IUPACoxalic acid;(4-phenylphenyl)-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
SMILESCOc1cc(CN2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)cc(OC)c1OC.O=C(O)C(=O)O
InChIInChI=1S/C27H30N2O4.C2H2O4/c1-31-24-17-20(18-25(32-2)26(24)33-3)19-28-13-15-29(16-14-28)27(30)23-11-9-22(10-12-23)21-7-5-4-6-8-21;3-1(4)2(5)6/h4-12,17-18H,13-16,19H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyHJTXXFOMTVTDFV-UHFFFAOYSA-N
MW536.58 g/mol
LogP3.49
Rot. Bonds7

About oxalic acid;(4-phenylphenyl)-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone

oxalic acid;(4-phenylphenyl)-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone (PubChem CID 2880001) has the molecular formula C29H32N2O8 and a molecular weight of 536.58 g/mol. Its IUPAC name is oxalic acid;(4-phenylphenyl)-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Nameoxalic acid;(4-phenylphenyl)-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
PubChem CID2880001
Molecular FormulaC29H32N2O8
Molecular Weight536.58 g/mol
Exact Mass536.22
IUPAC Nameoxalic acid;(4-phenylphenyl)-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
SMILESCOc1cc(CN2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)cc(OC)c1OC.O=C(O)C(=O)O
InChIInChI=1S/C27H30N2O4.C2H2O4/c1-31-24-17-20(18-25(32-2)26(24)33-3)19-28-13-15-29(16-14-28)27(30)23-11-9-22(10-12-23)21-7-5-4-6-8-21;3-1(4)2(5)6/h4-12,17-18H,13-16,19H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyHJTXXFOMTVTDFV-UHFFFAOYSA-N
XLogP3.49
TPSA125.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.58
LogP ≤ 53.49
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;(4-phenylphenyl)-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of oxalic acid;(4-phenylphenyl)-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone (CID 2880001) is oxalic acid;(4-phenylphenyl)-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for oxalic acid;(4-phenylphenyl)-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for oxalic acid;(4-phenylphenyl)-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone is COc1cc(CN2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)cc(OC)c1OC.O=C(O)C(=O)O.
What is the InChIKey of oxalic acid;(4-phenylphenyl)-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is HJTXXFOMTVTDFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O4.C2H2O4/c1-31-24-17-20(18-25(32-2)26(24)33-3)19-28-13-15-29(16-14-28)27(30)23-11-9-22(10-12-23)21-7-5-4-6-8-21;3-1(4)2(5)6/h4-12,17-18H,13-16,19H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;(4-phenylphenyl)-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone?
oxalic acid;(4-phenylphenyl)-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 536.58 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;(4-phenylphenyl)-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 2880001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).