(E)-but-2-enedioic acid;(2E,4E)-1-[3-[[di(propan-2-yl)amino]methyl]-4-[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]piperazin-1-yl]-5-(3,4,5-trimethoxyphenyl)penta-2,4-dien-1-one

C43H57N3O12 — CID 22609479

IUPAC(E)-but-2-enedioic acid;(2E,4E)-1-[3-[[di(propan-2-yl)amino]methyl]-4-[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]piperazin-1-yl]-5-(3,4,5-trimethoxyphenyl)penta-2,4-dien-1-one
SMILESCOc1cc(/C=C/C=C/C(=O)N2CCN(C(=O)/C=C/C=C/c3cc(OC)c(OC)c(OC)c3)C(CN(C(C)C)C(C)C)C2)cc(OC)c1OC.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C39H53N3O8.C4H4O4/c1-27(2)42(28(3)4)26-31-25-40(36(43)17-13-11-15-29-21-32(45-5)38(49-9)33(22-29)46-6)19-20-41(31)37(44)18-14-12-16-30-23-34(47-7)39(50-10)35(24-30)48-8;5-3(6)1-2-4(7)8/h11-18,21-24,27-28,31H,19-20,25-26H2,1-10H3;1-2H,(H,5,6)(H,7,8)/b15-11+,16-12+,17-13+,18-14+;2-1+
InChIKeyJGPQCZGNQMKJLX-RQICDUMMSA-N
MW807.94 g/mol
LogP5.45
Rot. Bonds18

About (E)-but-2-enedioic acid;(2E,4E)-1-[3-[[di(propan-2-yl)amino]methyl]-4-[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]piperazin-1-yl]-5-(3,4,5-trimethoxyphenyl)penta-2,4-dien-1-one

(E)-but-2-enedioic acid;(2E,4E)-1-[3-[[di(propan-2-yl)amino]methyl]-4-[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]piperazin-1-yl]-5-(3,4,5-trimethoxyphenyl)penta-2,4-dien-1-one (PubChem CID 22609479) has the molecular formula C43H57N3O12 and a molecular weight of 807.94 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;(2E,4E)-1-[3-[[di(propan-2-yl)amino]methyl]-4-[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]piperazin-1-yl]-5-(3,4,5-trimethoxyphenyl)penta-2,4-dien-1-one.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;(2E,4E)-1-[3-[[di(propan-2-yl)amino]methyl]-4-[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]piperazin-1-yl]-5-(3,4,5-trimethoxyphenyl)penta-2,4-dien-1-one
PubChem CID22609479
Molecular FormulaC43H57N3O12
Molecular Weight807.94 g/mol
Exact Mass807.39
IUPAC Name(E)-but-2-enedioic acid;(2E,4E)-1-[3-[[di(propan-2-yl)amino]methyl]-4-[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]piperazin-1-yl]-5-(3,4,5-trimethoxyphenyl)penta-2,4-dien-1-one
SMILESCOc1cc(/C=C/C=C/C(=O)N2CCN(C(=O)/C=C/C=C/c3cc(OC)c(OC)c(OC)c3)C(CN(C(C)C)C(C)C)C2)cc(OC)c1OC.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C39H53N3O8.C4H4O4/c1-27(2)42(28(3)4)26-31-25-40(36(43)17-13-11-15-29-21-32(45-5)38(49-9)33(22-29)46-6)19-20-41(31)37(44)18-14-12-16-30-23-34(47-7)39(50-10)35(24-30)48-8;5-3(6)1-2-4(7)8/h11-18,21-24,27-28,31H,19-20,25-26H2,1-10H3;1-2H,(H,5,6)(H,7,8)/b15-11+,16-12+,17-13+,18-14+;2-1+
InChIKeyJGPQCZGNQMKJLX-RQICDUMMSA-N
XLogP5.45
TPSA173.84 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500807.94
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (E)-but-2-enedioic acid;(2E,4E)-1-[3-[[di(propan-2-yl)amino]methyl]-4-[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]piperazin-1-yl]-5-(3,4,5-trimethoxyphenyl)penta-2,4-dien-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;(2E,4E)-1-[3-[[di(propan-2-yl)amino]methyl]-4-[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]piperazin-1-yl]-5-(3,4,5-trimethoxyphenyl)penta-2,4-dien-1-one?
The IUPAC name of (E)-but-2-enedioic acid;(2E,4E)-1-[3-[[di(propan-2-yl)amino]methyl]-4-[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]piperazin-1-yl]-5-(3,4,5-trimethoxyphenyl)penta-2,4-dien-1-one (CID 22609479) is (E)-but-2-enedioic acid;(2E,4E)-1-[3-[[di(propan-2-yl)amino]methyl]-4-[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]piperazin-1-yl]-5-(3,4,5-trimethoxyphenyl)penta-2,4-dien-1-one.
What is the SMILES notation for (E)-but-2-enedioic acid;(2E,4E)-1-[3-[[di(propan-2-yl)amino]methyl]-4-[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]piperazin-1-yl]-5-(3,4,5-trimethoxyphenyl)penta-2,4-dien-1-one?
The canonical SMILES for (E)-but-2-enedioic acid;(2E,4E)-1-[3-[[di(propan-2-yl)amino]methyl]-4-[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]piperazin-1-yl]-5-(3,4,5-trimethoxyphenyl)penta-2,4-dien-1-one is COc1cc(/C=C/C=C/C(=O)N2CCN(C(=O)/C=C/C=C/c3cc(OC)c(OC)c(OC)c3)C(CN(C(C)C)C(C)C)C2)cc(OC)c1OC.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;(2E,4E)-1-[3-[[di(propan-2-yl)amino]methyl]-4-[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]piperazin-1-yl]-5-(3,4,5-trimethoxyphenyl)penta-2,4-dien-1-one?
The InChIKey is JGPQCZGNQMKJLX-RQICDUMMSA-N. The full InChI is InChI=1S/C39H53N3O8.C4H4O4/c1-27(2)42(28(3)4)26-31-25-40(36(43)17-13-11-15-29-21-32(45-5)38(49-9)33(22-29)46-6)19-20-41(31)37(44)18-14-12-16-30-23-34(47-7)39(50-10)35(24-30)48-8;5-3(6)1-2-4(7)8/h11-18,21-24,27-28,31H,19-20,25-26H2,1-10H3;1-2H,(H,5,6)(H,7,8)/b15-11+,16-12+,17-13+,18-14+;2-1+.
What are the key properties of (E)-but-2-enedioic acid;(2E,4E)-1-[3-[[di(propan-2-yl)amino]methyl]-4-[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]piperazin-1-yl]-5-(3,4,5-trimethoxyphenyl)penta-2,4-dien-1-one?
(E)-but-2-enedioic acid;(2E,4E)-1-[3-[[di(propan-2-yl)amino]methyl]-4-[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]piperazin-1-yl]-5-(3,4,5-trimethoxyphenyl)penta-2,4-dien-1-one has a molecular weight of 807.94 g/mol, XLogP of 5.45, 18 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;(2E,4E)-1-[3-[[di(propan-2-yl)amino]methyl]-4-[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]piperazin-1-yl]-5-(3,4,5-trimethoxyphenyl)penta-2,4-dien-1-one is sourced from PubChem (CID 22609479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).