oxalic acid;4-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]phenol

C22H26N2O5 — CID 163327121

IUPACoxalic acid;4-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]phenol
SMILESO=C(O)C(=O)O.Oc1ccc(CN2CCN(C/C=C/c3ccccc3)CC2)cc1
InChIInChI=1S/C20H24N2O.C2H2O4/c23-20-10-8-19(9-11-20)17-22-15-13-21(14-16-22)12-4-7-18-5-2-1-3-6-18;3-1(4)2(5)6/h1-11,23H,12-17H2;(H,3,4)(H,5,6)/b7-4+;
InChIKeyVJOVYZXNEIQZCT-KQGICBIGSA-N
MW398.46 g/mol
LogP2.38
Rot. Bonds5

About oxalic acid;4-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]phenol

oxalic acid;4-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]phenol (PubChem CID 163327121) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is oxalic acid;4-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]phenol.

Molecular Properties

Compound Nameoxalic acid;4-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]phenol
PubChem CID163327121
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Nameoxalic acid;4-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]phenol
SMILESO=C(O)C(=O)O.Oc1ccc(CN2CCN(C/C=C/c3ccccc3)CC2)cc1
InChIInChI=1S/C20H24N2O.C2H2O4/c23-20-10-8-19(9-11-20)17-22-15-13-21(14-16-22)12-4-7-18-5-2-1-3-6-18;3-1(4)2(5)6/h1-11,23H,12-17H2;(H,3,4)(H,5,6)/b7-4+;
InChIKeyVJOVYZXNEIQZCT-KQGICBIGSA-N
XLogP2.38
TPSA101.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-4-(3-phenylprop-2-enyl)piperazine;oxalic acid
CID 171151283
1-[(3,4-dichlorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine;oxalic acid
CID 163327107
2-(4-hydroxyphenyl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone
CID 78804110
1-[(3-methylphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine;oxalic acid
CID 163327108
2-ethoxy-4-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]phenol;oxalic acid
CID 171151229
2-ethoxy-4-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]phenol;oxalic acid
CID 163327109
oxalic acid;1-phenyl-4-(3-phenylprop-2-enyl)piperazine
CID 171151210
2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetic acid
CID 12051420
1-[(E)-3-phenylprop-2-enyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine
CID 1067952
1-[(2,4-difluorophenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine;oxalic acid
CID 2838695
2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetic acid
CID 43397283
1-(naphthalen-2-ylmethyl)-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 1377016

Frequently Asked Questions

What is the IUPAC name of oxalic acid;4-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]phenol?
The IUPAC name of oxalic acid;4-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]phenol (CID 163327121) is oxalic acid;4-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]phenol.
What is the SMILES notation for oxalic acid;4-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]phenol?
The canonical SMILES for oxalic acid;4-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]phenol is O=C(O)C(=O)O.Oc1ccc(CN2CCN(C/C=C/c3ccccc3)CC2)cc1.
What is the InChIKey of oxalic acid;4-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]phenol?
The InChIKey is VJOVYZXNEIQZCT-KQGICBIGSA-N. The full InChI is InChI=1S/C20H24N2O.C2H2O4/c23-20-10-8-19(9-11-20)17-22-15-13-21(14-16-22)12-4-7-18-5-2-1-3-6-18;3-1(4)2(5)6/h1-11,23H,12-17H2;(H,3,4)(H,5,6)/b7-4+;.
What are the key properties of oxalic acid;4-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]phenol?
oxalic acid;4-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]phenol has a molecular weight of 398.46 g/mol, XLogP of 2.38, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;4-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]phenol is sourced from PubChem (CID 163327121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).