(2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoic acid;(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one

C29H29NO7 — CID 160815421

IUPAC(2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoic acid;(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one
SMILESO=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1.O=C(O)/C=C/C=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C17H19NO3.C12H10O4/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15;13-12(14)4-2-1-3-9-5-6-10-11(7-9)16-8-15-10/h2-3,6-9,12H,1,4-5,10-11,13H2;1-7H,8H2,(H,13,14)/b6-2+,7-3+;3-1+,4-2+
InChIKeySEVLBTUOKBBIBV-OSCHLSILSA-N
MW503.55 g/mol
LogP5.07
Rot. Bonds6

About (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoic acid;(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one

(2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoic acid;(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one (PubChem CID 160815421) has the molecular formula C29H29NO7 and a molecular weight of 503.55 g/mol. Its IUPAC name is (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoic acid;(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one.

Molecular Properties

Compound Name(2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoic acid;(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one
PubChem CID160815421
Molecular FormulaC29H29NO7
Molecular Weight503.55 g/mol
Exact Mass503.19
IUPAC Name(2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoic acid;(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one
SMILESO=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1.O=C(O)/C=C/C=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C17H19NO3.C12H10O4/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15;13-12(14)4-2-1-3-9-5-6-10-11(7-9)16-8-15-10/h2-3,6-9,12H,1,4-5,10-11,13H2;1-7H,8H2,(H,13,14)/b6-2+,7-3+;3-1+,4-2+
InChIKeySEVLBTUOKBBIBV-OSCHLSILSA-N
XLogP5.07
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.55
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoic acid;(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one with MolForge

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Related Compounds

(2Z,4Z)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one;(2Z,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one;(2E,4Z)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one;(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one
CID 163759026
(2E,4E,6E)-7-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylhepta-2,4,6-trien-1-one
CID 10244953
(2Z,4E)-5-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylpenta-2,4-dien-1-one
CID 11471237
(E)-1-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 6176841
(2E,4E,6E)-7-(1,3-benzodioxol-5-yl)hepta-2,4,6-trienoic acid
CID 13001439
(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-(3,5-dimethylpiperidin-1-yl)penta-2,4-dien-1-one
CID 53303200
4-[(2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl]-N-ethylpiperazine-1-carbothioamide
CID 178072266
5-(1,3-benzodioxol-5-yl)-1-[4-(1-chloro-2-hydroxypropyl)piperazin-1-yl]penta-2,4-dien-1-one
CID 173250148
(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]penta-2,4-dien-1-one
CID 172559068
4-[(2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl]-N-ethylpiperazine-1-carboxamide
CID 178072272
5-(1,3-benzodioxol-5-yl)-N-piperidin-1-ylpenta-2,4-dienamide
CID 87362285
(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-[4-(2-fluorophenyl)piperazin-1-yl]penta-2,4-dien-1-one
CID 172559065

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoic acid;(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one?
The IUPAC name of (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoic acid;(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one (CID 160815421) is (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoic acid;(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one.
What is the SMILES notation for (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoic acid;(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one?
The canonical SMILES for (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoic acid;(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one is O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1.O=C(O)/C=C/C=C/c1ccc2c(c1)OCO2.
What is the InChIKey of (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoic acid;(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one?
The InChIKey is SEVLBTUOKBBIBV-OSCHLSILSA-N. The full InChI is InChI=1S/C17H19NO3.C12H10O4/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15;13-12(14)4-2-1-3-9-5-6-10-11(7-9)16-8-15-10/h2-3,6-9,12H,1,4-5,10-11,13H2;1-7H,8H2,(H,13,14)/b6-2+,7-3+;3-1+,4-2+.
What are the key properties of (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoic acid;(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one?
(2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoic acid;(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one has a molecular weight of 503.55 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoic acid;(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one is sourced from PubChem (CID 160815421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).