tert-butyl 4-[4-[(E)-4-(3-hydroxy-4-nitrophenyl)but-3-en-1-ynyl]phenyl]piperazine-1-carboxylate

C25H27N3O5 — CID 15851176

IUPACtert-butyl 4-[4-[(E)-4-(3-hydroxy-4-nitrophenyl)but-3-en-1-ynyl]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(C#C/C=C/c3ccc([N+](=O)[O-])c(O)c3)cc2)CC1
InChIInChI=1S/C25H27N3O5/c1-25(2,3)33-24(30)27-16-14-26(15-17-27)21-11-8-19(9-12-21)6-4-5-7-20-10-13-22(28(31)32)23(29)18-20/h5,7-13,18,29H,14-17H2,1-3H3/b7-5+
InChIKeyGYAKAYLPSWEJMJ-FNORWQNLSA-N
MW449.51 g/mol
LogP4.42
Rot. Bonds3

About tert-butyl 4-[4-[(E)-4-(3-hydroxy-4-nitrophenyl)but-3-en-1-ynyl]phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[(E)-4-(3-hydroxy-4-nitrophenyl)but-3-en-1-ynyl]phenyl]piperazine-1-carboxylate (PubChem CID 15851176) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is tert-butyl 4-[4-[(E)-4-(3-hydroxy-4-nitrophenyl)but-3-en-1-ynyl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(E)-4-(3-hydroxy-4-nitrophenyl)but-3-en-1-ynyl]phenyl]piperazine-1-carboxylate
PubChem CID15851176
Molecular FormulaC25H27N3O5
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC Nametert-butyl 4-[4-[(E)-4-(3-hydroxy-4-nitrophenyl)but-3-en-1-ynyl]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(C#C/C=C/c3ccc([N+](=O)[O-])c(O)c3)cc2)CC1
InChIInChI=1S/C25H27N3O5/c1-25(2,3)33-24(30)27-16-14-26(15-17-27)21-11-8-19(9-12-21)6-4-5-7-20-10-13-22(28(31)32)23(29)18-20/h5,7-13,18,29H,14-17H2,1-3H3/b7-5+
InChIKeyGYAKAYLPSWEJMJ-FNORWQNLSA-N
XLogP4.42
TPSA96.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 166571535
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CID 172591174
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CID 135198671
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CID 159928481
tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
CID 167653835
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550
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CID 58071495
tert-butyl 4-[4-[(E)-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]phenyl]piperazine-1-carboxylate
CID 102261727
tert-butyl 4-[4-(4-nitro-1,3-dioxoindene-2-carbonyl)phenyl]piperazine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(E)-4-(3-hydroxy-4-nitrophenyl)but-3-en-1-ynyl]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(E)-4-(3-hydroxy-4-nitrophenyl)but-3-en-1-ynyl]phenyl]piperazine-1-carboxylate (CID 15851176) is tert-butyl 4-[4-[(E)-4-(3-hydroxy-4-nitrophenyl)but-3-en-1-ynyl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(E)-4-(3-hydroxy-4-nitrophenyl)but-3-en-1-ynyl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(E)-4-(3-hydroxy-4-nitrophenyl)but-3-en-1-ynyl]phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(C#C/C=C/c3ccc([N+](=O)[O-])c(O)c3)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-[(E)-4-(3-hydroxy-4-nitrophenyl)but-3-en-1-ynyl]phenyl]piperazine-1-carboxylate?
The InChIKey is GYAKAYLPSWEJMJ-FNORWQNLSA-N. The full InChI is InChI=1S/C25H27N3O5/c1-25(2,3)33-24(30)27-16-14-26(15-17-27)21-11-8-19(9-12-21)6-4-5-7-20-10-13-22(28(31)32)23(29)18-20/h5,7-13,18,29H,14-17H2,1-3H3/b7-5+.
What are the key properties of tert-butyl 4-[4-[(E)-4-(3-hydroxy-4-nitrophenyl)but-3-en-1-ynyl]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[(E)-4-(3-hydroxy-4-nitrophenyl)but-3-en-1-ynyl]phenyl]piperazine-1-carboxylate has a molecular weight of 449.51 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(E)-4-(3-hydroxy-4-nitrophenyl)but-3-en-1-ynyl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 15851176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).