(2E,4E)-5-(3,4,5-trimethoxyphenyl)-1-[4-[1-[4-[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]piperazin-1-yl]propyl]piperazin-1-yl]penta-2,4-dien-1-one

C39H52N4O8 — CID 142647390

IUPAC(2E,4E)-5-(3,4,5-trimethoxyphenyl)-1-[4-[1-[4-[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]piperazin-1-yl]propyl]piperazin-1-yl]penta-2,4-dien-1-one
SMILESCCC(N1CCN(C(=O)/C=C/C=C/c2cc(OC)c(OC)c(OC)c2)CC1)N1CCN(C(=O)/C=C/C=C/c2cc(OC)c(OC)c(OC)c2)CC1
InChIInChI=1S/C39H52N4O8/c1-8-35(40-17-21-42(22-18-40)36(44)15-11-9-13-29-25-31(46-2)38(50-6)32(26-29)47-3)41-19-23-43(24-20-41)37(45)16-12-10-14-30-27-33(48-4)39(51-7)34(28-30)49-5/h9-16,25-28,35H,8,17-24H2,1-7H3/b13-9+,14-10+,15-11+,16-12+
InChIKeyICTLGOMDSPDESF-KUWVSJDVSA-N
MW704.87 g/mol
LogP4.60
Rot. Bonds15

About (2E,4E)-5-(3,4,5-trimethoxyphenyl)-1-[4-[1-[4-[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]piperazin-1-yl]propyl]piperazin-1-yl]penta-2,4-dien-1-one

(2E,4E)-5-(3,4,5-trimethoxyphenyl)-1-[4-[1-[4-[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]piperazin-1-yl]propyl]piperazin-1-yl]penta-2,4-dien-1-one (PubChem CID 142647390) has the molecular formula C39H52N4O8 and a molecular weight of 704.87 g/mol. Its IUPAC name is (2E,4E)-5-(3,4,5-trimethoxyphenyl)-1-[4-[1-[4-[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]piperazin-1-yl]propyl]piperazin-1-yl]penta-2,4-dien-1-one.

Molecular Properties

Compound Name(2E,4E)-5-(3,4,5-trimethoxyphenyl)-1-[4-[1-[4-[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]piperazin-1-yl]propyl]piperazin-1-yl]penta-2,4-dien-1-one
PubChem CID142647390
Molecular FormulaC39H52N4O8
Molecular Weight704.87 g/mol
Exact Mass704.38
IUPAC Name(2E,4E)-5-(3,4,5-trimethoxyphenyl)-1-[4-[1-[4-[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]piperazin-1-yl]propyl]piperazin-1-yl]penta-2,4-dien-1-one
SMILESCCC(N1CCN(C(=O)/C=C/C=C/c2cc(OC)c(OC)c(OC)c2)CC1)N1CCN(C(=O)/C=C/C=C/c2cc(OC)c(OC)c(OC)c2)CC1
InChIInChI=1S/C39H52N4O8/c1-8-35(40-17-21-42(22-18-40)36(44)15-11-9-13-29-25-31(46-2)38(50-6)32(26-29)47-3)41-19-23-43(24-20-41)37(45)16-12-10-14-30-27-33(48-4)39(51-7)34(28-30)49-5/h9-16,25-28,35H,8,17-24H2,1-7H3/b13-9+,14-10+,15-11+,16-12+
InChIKeyICTLGOMDSPDESF-KUWVSJDVSA-N
XLogP4.60
TPSA102.48 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500704.87
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2E,4E)-5-(3,4,5-trimethoxyphenyl)-1-[4-[1-[4-[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]piperazin-1-yl]propyl]piperazin-1-yl]penta-2,4-dien-1-one with MolForge

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Related Compounds

(2E,4E,6E)-1-piperidin-1-yl-7-(3,4,5-trimethoxyphenyl)hepta-2,4,6-trien-1-one
CID 118715509
3-(3,4,5-trimethoxyphenyl)-1-[6-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1,6-diazecan-1-yl]prop-2-en-1-one
CID 162851522
(E)-1-piperidin-1-yl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 1051540
(2E,4E)-1-[3-(aminomethyl)-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 22609525
1,4-bis[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]piperazine-2-carboxylic acid
CID 22609489
hydrogen sulfite;(E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 46218906
(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
N-hexyl-2-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]propanamide
CID 13340436
(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoic acid
CID 15257506
3-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]propanamide
CID 70536818
1-[4-[1-hydroxy-1-(4-propan-2-ylthiophen-2-yl)propan-2-yl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 70455993
1H-pyrrole;2-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]acetic acid
CID 67706980

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-(3,4,5-trimethoxyphenyl)-1-[4-[1-[4-[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]piperazin-1-yl]propyl]piperazin-1-yl]penta-2,4-dien-1-one?
The IUPAC name of (2E,4E)-5-(3,4,5-trimethoxyphenyl)-1-[4-[1-[4-[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]piperazin-1-yl]propyl]piperazin-1-yl]penta-2,4-dien-1-one (CID 142647390) is (2E,4E)-5-(3,4,5-trimethoxyphenyl)-1-[4-[1-[4-[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]piperazin-1-yl]propyl]piperazin-1-yl]penta-2,4-dien-1-one.
What is the SMILES notation for (2E,4E)-5-(3,4,5-trimethoxyphenyl)-1-[4-[1-[4-[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]piperazin-1-yl]propyl]piperazin-1-yl]penta-2,4-dien-1-one?
The canonical SMILES for (2E,4E)-5-(3,4,5-trimethoxyphenyl)-1-[4-[1-[4-[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]piperazin-1-yl]propyl]piperazin-1-yl]penta-2,4-dien-1-one is CCC(N1CCN(C(=O)/C=C/C=C/c2cc(OC)c(OC)c(OC)c2)CC1)N1CCN(C(=O)/C=C/C=C/c2cc(OC)c(OC)c(OC)c2)CC1.
What is the InChIKey of (2E,4E)-5-(3,4,5-trimethoxyphenyl)-1-[4-[1-[4-[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]piperazin-1-yl]propyl]piperazin-1-yl]penta-2,4-dien-1-one?
The InChIKey is ICTLGOMDSPDESF-KUWVSJDVSA-N. The full InChI is InChI=1S/C39H52N4O8/c1-8-35(40-17-21-42(22-18-40)36(44)15-11-9-13-29-25-31(46-2)38(50-6)32(26-29)47-3)41-19-23-43(24-20-41)37(45)16-12-10-14-30-27-33(48-4)39(51-7)34(28-30)49-5/h9-16,25-28,35H,8,17-24H2,1-7H3/b13-9+,14-10+,15-11+,16-12+.
What are the key properties of (2E,4E)-5-(3,4,5-trimethoxyphenyl)-1-[4-[1-[4-[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]piperazin-1-yl]propyl]piperazin-1-yl]penta-2,4-dien-1-one?
(2E,4E)-5-(3,4,5-trimethoxyphenyl)-1-[4-[1-[4-[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]piperazin-1-yl]propyl]piperazin-1-yl]penta-2,4-dien-1-one has a molecular weight of 704.87 g/mol, XLogP of 4.60, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-(3,4,5-trimethoxyphenyl)-1-[4-[1-[4-[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]piperazin-1-yl]propyl]piperazin-1-yl]penta-2,4-dien-1-one is sourced from PubChem (CID 142647390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).