bis((E)-but-2-enedioic acid);2,6-ditert-butyl-4-[2-methyl-4-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]butan-2-yl]sulfanylphenol

C41H60N2O12S — CID 162316273

IUPACbis((E)-but-2-enedioic acid);2,6-ditert-butyl-4-[2-methyl-4-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]butan-2-yl]sulfanylphenol
SMILESCOc1ccc(CN2CCN(CCC(C)(C)Sc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)CC2)c(OC)c1OC.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C33H52N2O4S.2C4H4O4/c1-31(2,3)25-20-24(21-26(28(25)36)32(4,5)6)40-33(7,8)14-15-34-16-18-35(19-17-34)22-23-12-13-27(37-9)30(39-11)29(23)38-10;2*5-3(6)1-2-4(7)8/h12-13,20-21,36H,14-19,22H2,1-11H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
InChIKeyHLYQSDLOYNEHOB-LVEZLNDCSA-N
MW805.00 g/mol
LogP6.52
Rot. Bonds14

About bis((E)-but-2-enedioic acid);2,6-ditert-butyl-4-[2-methyl-4-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]butan-2-yl]sulfanylphenol

bis((E)-but-2-enedioic acid);2,6-ditert-butyl-4-[2-methyl-4-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]butan-2-yl]sulfanylphenol (PubChem CID 162316273) has the molecular formula C41H60N2O12S and a molecular weight of 805.00 g/mol. Its IUPAC name is bis((E)-but-2-enedioic acid);2,6-ditert-butyl-4-[2-methyl-4-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]butan-2-yl]sulfanylphenol.

Molecular Properties

Compound Namebis((E)-but-2-enedioic acid);2,6-ditert-butyl-4-[2-methyl-4-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]butan-2-yl]sulfanylphenol
PubChem CID162316273
Molecular FormulaC41H60N2O12S
Molecular Weight805.00 g/mol
Exact Mass804.39
IUPAC Namebis((E)-but-2-enedioic acid);2,6-ditert-butyl-4-[2-methyl-4-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]butan-2-yl]sulfanylphenol
SMILESCOc1ccc(CN2CCN(CCC(C)(C)Sc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)CC2)c(OC)c1OC.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C33H52N2O4S.2C4H4O4/c1-31(2,3)25-20-24(21-26(28(25)36)32(4,5)6)40-33(7,8)14-15-34-16-18-35(19-17-34)22-23-12-13-27(37-9)30(39-11)29(23)38-10;2*5-3(6)1-2-4(7)8/h12-13,20-21,36H,14-19,22H2,1-11H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
InChIKeyHLYQSDLOYNEHOB-LVEZLNDCSA-N
XLogP6.52
TPSA203.60 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500805.00
LogP ≤ 56.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-but-2-enedioic acid;1-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 25153728
1-propyl-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 51073742
N-(tert-butylcarbamoyl)-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 9127677
tert-butyl 2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]acetate
CID 9127701
but-2-enedioic acid;1-[(4-fluorophenyl)-phenylmethyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 3063698
1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine;oxalic acid
CID 2880183
tert-butyl 4-[(2-hydroxy-3,4-dimethoxyphenyl)methyl]piperazine-1-carboxylate
CID 23441394
phenyl-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1148101
methyl 3-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzoate
CID 9127839
[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbothioyl]sulfanyl 4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbodithioate
CID 88521116
oxalic acid;thiophen-2-yl-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 17366168
3-amino-4-[2-[3-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propoxy]ethyl]benzoic acid
CID 174596109

Frequently Asked Questions

What is the IUPAC name of bis((E)-but-2-enedioic acid);2,6-ditert-butyl-4-[2-methyl-4-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]butan-2-yl]sulfanylphenol?
The IUPAC name of bis((E)-but-2-enedioic acid);2,6-ditert-butyl-4-[2-methyl-4-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]butan-2-yl]sulfanylphenol (CID 162316273) is bis((E)-but-2-enedioic acid);2,6-ditert-butyl-4-[2-methyl-4-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]butan-2-yl]sulfanylphenol.
What is the SMILES notation for bis((E)-but-2-enedioic acid);2,6-ditert-butyl-4-[2-methyl-4-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]butan-2-yl]sulfanylphenol?
The canonical SMILES for bis((E)-but-2-enedioic acid);2,6-ditert-butyl-4-[2-methyl-4-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]butan-2-yl]sulfanylphenol is COc1ccc(CN2CCN(CCC(C)(C)Sc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)CC2)c(OC)c1OC.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.
What is the InChIKey of bis((E)-but-2-enedioic acid);2,6-ditert-butyl-4-[2-methyl-4-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]butan-2-yl]sulfanylphenol?
The InChIKey is HLYQSDLOYNEHOB-LVEZLNDCSA-N. The full InChI is InChI=1S/C33H52N2O4S.2C4H4O4/c1-31(2,3)25-20-24(21-26(28(25)36)32(4,5)6)40-33(7,8)14-15-34-16-18-35(19-17-34)22-23-12-13-27(37-9)30(39-11)29(23)38-10;2*5-3(6)1-2-4(7)8/h12-13,20-21,36H,14-19,22H2,1-11H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+.
What are the key properties of bis((E)-but-2-enedioic acid);2,6-ditert-butyl-4-[2-methyl-4-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]butan-2-yl]sulfanylphenol?
bis((E)-but-2-enedioic acid);2,6-ditert-butyl-4-[2-methyl-4-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]butan-2-yl]sulfanylphenol has a molecular weight of 805.00 g/mol, XLogP of 6.52, 14 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis((E)-but-2-enedioic acid);2,6-ditert-butyl-4-[2-methyl-4-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]butan-2-yl]sulfanylphenol is sourced from PubChem (CID 162316273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).