(E)-1,4-diphenylbut-2-ene-1,4-dione;methyl 1-phenylpiperazine-2-carboxylate

C28H28N2O4 — CID 131855743

IUPAC(E)-1,4-diphenylbut-2-ene-1,4-dione;methyl 1-phenylpiperazine-2-carboxylate
SMILESCOC(=O)C1CNCCN1c1ccccc1.O=C(/C=C/C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C16H12O2.C12H16N2O2/c17-15(13-7-3-1-4-8-13)11-12-16(18)14-9-5-2-6-10-14;1-16-12(15)11-9-13-7-8-14(11)10-5-3-2-4-6-10/h1-12H;2-6,11,13H,7-9H2,1H3/b12-11+;
InChIKeyUMUWZYPVPCLYIN-CALJPSDSSA-N
MW456.54 g/mol
LogP3.95
Rot. Bonds6

About (E)-1,4-diphenylbut-2-ene-1,4-dione;methyl 1-phenylpiperazine-2-carboxylate

(E)-1,4-diphenylbut-2-ene-1,4-dione;methyl 1-phenylpiperazine-2-carboxylate (PubChem CID 131855743) has the molecular formula C28H28N2O4 and a molecular weight of 456.54 g/mol. Its IUPAC name is (E)-1,4-diphenylbut-2-ene-1,4-dione;methyl 1-phenylpiperazine-2-carboxylate.

Molecular Properties

Compound Name(E)-1,4-diphenylbut-2-ene-1,4-dione;methyl 1-phenylpiperazine-2-carboxylate
PubChem CID131855743
Molecular FormulaC28H28N2O4
Molecular Weight456.54 g/mol
Exact Mass456.20
IUPAC Name(E)-1,4-diphenylbut-2-ene-1,4-dione;methyl 1-phenylpiperazine-2-carboxylate
SMILESCOC(=O)C1CNCCN1c1ccccc1.O=C(/C=C/C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C16H12O2.C12H16N2O2/c17-15(13-7-3-1-4-8-13)11-12-16(18)14-9-5-2-6-10-14;1-16-12(15)11-9-13-7-8-14(11)10-5-3-2-4-6-10/h1-12H;2-6,11,13H,7-9H2,1H3/b12-11+;
InChIKeyUMUWZYPVPCLYIN-CALJPSDSSA-N
XLogP3.95
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1,4-diphenylbut-2-ene-1,4-dione;methyl 1-phenylpiperazine-2-carboxylate?
The IUPAC name of (E)-1,4-diphenylbut-2-ene-1,4-dione;methyl 1-phenylpiperazine-2-carboxylate (CID 131855743) is (E)-1,4-diphenylbut-2-ene-1,4-dione;methyl 1-phenylpiperazine-2-carboxylate.
What is the SMILES notation for (E)-1,4-diphenylbut-2-ene-1,4-dione;methyl 1-phenylpiperazine-2-carboxylate?
The canonical SMILES for (E)-1,4-diphenylbut-2-ene-1,4-dione;methyl 1-phenylpiperazine-2-carboxylate is COC(=O)C1CNCCN1c1ccccc1.O=C(/C=C/C(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of (E)-1,4-diphenylbut-2-ene-1,4-dione;methyl 1-phenylpiperazine-2-carboxylate?
The InChIKey is UMUWZYPVPCLYIN-CALJPSDSSA-N. The full InChI is InChI=1S/C16H12O2.C12H16N2O2/c17-15(13-7-3-1-4-8-13)11-12-16(18)14-9-5-2-6-10-14;1-16-12(15)11-9-13-7-8-14(11)10-5-3-2-4-6-10/h1-12H;2-6,11,13H,7-9H2,1H3/b12-11+;.
What are the key properties of (E)-1,4-diphenylbut-2-ene-1,4-dione;methyl 1-phenylpiperazine-2-carboxylate?
(E)-1,4-diphenylbut-2-ene-1,4-dione;methyl 1-phenylpiperazine-2-carboxylate has a molecular weight of 456.54 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,4-diphenylbut-2-ene-1,4-dione;methyl 1-phenylpiperazine-2-carboxylate is sourced from PubChem (CID 131855743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).