tert-butyl 4-[2-[7-(4-hydroxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl]piperazine-1-carboxylate

C28H32N2O5 — CID 68551585

IUPACtert-butyl 4-[2-[7-(4-hydroxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccccc2C=CC(=O)CC(=O)C=Cc2ccc(O)cc2)CC1
InChIInChI=1S/C28H32N2O5/c1-28(2,3)35-27(34)30-18-16-29(17-19-30)26-7-5-4-6-22(26)11-15-25(33)20-24(32)14-10-21-8-12-23(31)13-9-21/h4-15,31H,16-20H2,1-3H3
InChIKeyXVIOIWSOINSYLR-UHFFFAOYSA-N
MW476.57 g/mol
LogP4.70
Rot. Bonds7

About tert-butyl 4-[2-[7-(4-hydroxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl]piperazine-1-carboxylate

tert-butyl 4-[2-[7-(4-hydroxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl]piperazine-1-carboxylate (PubChem CID 68551585) has the molecular formula C28H32N2O5 and a molecular weight of 476.57 g/mol. Its IUPAC name is tert-butyl 4-[2-[7-(4-hydroxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[7-(4-hydroxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl]piperazine-1-carboxylate
PubChem CID68551585
Molecular FormulaC28H32N2O5
Molecular Weight476.57 g/mol
Exact Mass476.23
IUPAC Nametert-butyl 4-[2-[7-(4-hydroxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccccc2C=CC(=O)CC(=O)C=Cc2ccc(O)cc2)CC1
InChIInChI=1S/C28H32N2O5/c1-28(2,3)35-27(34)30-18-16-29(17-19-30)26-7-5-4-6-22(26)11-15-25(33)20-24(32)14-10-21-8-12-23(31)13-9-21/h4-15,31H,16-20H2,1-3H3
InChIKeyXVIOIWSOINSYLR-UHFFFAOYSA-N
XLogP4.70
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 69410613
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tert-butyl 4-(2,5-dihydroxyphenyl)piperazine-1-carboxylate
CID 121260807
tert-butyl 4-[2-[(E)-[(4-methylphenyl)sulfanylhydrazinylidene]methyl]phenyl]piperazine-1-carboxylate
CID 166935619
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CID 160699602
tert-butyl N-[4-[(1E,6E)-7-(4-hydroxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl]carbamate
CID 68551182
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CID 67106194
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CID 69421037
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CID 170883717
tert-butyl 4-[2-ethenyl-3-(methylamino)phenyl]piperazine-1-carboxylate
CID 142109565
tert-butyl 4-[2-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]piperazine-1-carboxylate
CID 142156540
tert-butyl 3-(3-phenylprop-2-enoylcarbamoyl)pyrrolidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[7-(4-hydroxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[7-(4-hydroxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl]piperazine-1-carboxylate (CID 68551585) is tert-butyl 4-[2-[7-(4-hydroxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[7-(4-hydroxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[7-(4-hydroxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccccc2C=CC(=O)CC(=O)C=Cc2ccc(O)cc2)CC1.
What is the InChIKey of tert-butyl 4-[2-[7-(4-hydroxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl]piperazine-1-carboxylate?
The InChIKey is XVIOIWSOINSYLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O5/c1-28(2,3)35-27(34)30-18-16-29(17-19-30)26-7-5-4-6-22(26)11-15-25(33)20-24(32)14-10-21-8-12-23(31)13-9-21/h4-15,31H,16-20H2,1-3H3.
What are the key properties of tert-butyl 4-[2-[7-(4-hydroxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[7-(4-hydroxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl]piperazine-1-carboxylate has a molecular weight of 476.57 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[7-(4-hydroxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 68551585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).