(E)-4-diethoxyphosphoryl-1-piperidin-1-ylbut-2-en-1-one;(2E,4E)-5-(3,4-dimethoxyphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one

C31H47N2O7P — CID 158881726

IUPAC(E)-4-diethoxyphosphoryl-1-piperidin-1-ylbut-2-en-1-one;(2E,4E)-5-(3,4-dimethoxyphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one
SMILESCCOP(=O)(C/C=C/C(=O)N1CCCCC1)OCC.COc1ccc(/C=C/C=C/C(=O)N2CCCCC2)cc1OC
InChIInChI=1S/C18H23NO3.C13H24NO4P/c1-21-16-11-10-15(14-17(16)22-2)8-4-5-9-18(20)19-12-6-3-7-13-19;1-3-17-19(16,18-4-2)12-8-9-13(15)14-10-6-5-7-11-14/h4-5,8-11,14H,3,6-7,12-13H2,1-2H3;8-9H,3-7,10-12H2,1-2H3/b8-4+,9-5+;9-8+
InChIKeyJDCMNHOGKLVAQJ-AGMIXJJBSA-N
MW590.70 g/mol
LogP6.11
Rot. Bonds12

About (E)-4-diethoxyphosphoryl-1-piperidin-1-ylbut-2-en-1-one;(2E,4E)-5-(3,4-dimethoxyphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one

(E)-4-diethoxyphosphoryl-1-piperidin-1-ylbut-2-en-1-one;(2E,4E)-5-(3,4-dimethoxyphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one (PubChem CID 158881726) has the molecular formula C31H47N2O7P and a molecular weight of 590.70 g/mol. Its IUPAC name is (E)-4-diethoxyphosphoryl-1-piperidin-1-ylbut-2-en-1-one;(2E,4E)-5-(3,4-dimethoxyphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one.

Molecular Properties

Compound Name(E)-4-diethoxyphosphoryl-1-piperidin-1-ylbut-2-en-1-one;(2E,4E)-5-(3,4-dimethoxyphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one
PubChem CID158881726
Molecular FormulaC31H47N2O7P
Molecular Weight590.70 g/mol
Exact Mass590.31
IUPAC Name(E)-4-diethoxyphosphoryl-1-piperidin-1-ylbut-2-en-1-one;(2E,4E)-5-(3,4-dimethoxyphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one
SMILESCCOP(=O)(C/C=C/C(=O)N1CCCCC1)OCC.COc1ccc(/C=C/C=C/C(=O)N2CCCCC2)cc1OC
InChIInChI=1S/C18H23NO3.C13H24NO4P/c1-21-16-11-10-15(14-17(16)22-2)8-4-5-9-18(20)19-12-6-3-7-13-19;1-3-17-19(16,18-4-2)12-8-9-13(15)14-10-6-5-7-11-14/h4-5,8-11,14H,3,6-7,12-13H2,1-2H3;8-9H,3-7,10-12H2,1-2H3/b8-4+,9-5+;9-8+
InChIKeyJDCMNHOGKLVAQJ-AGMIXJJBSA-N
XLogP6.11
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.70
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668
(E,4E)-4-[(3,4-dimethoxyphenyl)methylidene]-1-piperidin-1-ylhex-2-en-1-one
CID 11956976
(E)-1-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 35741568
2-[4-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile
CID 6213499
1-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]piperidine-4-carboxamide
CID 30880354
[2-(azepan-1-yl)-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 2346238
(2-oxo-2-piperidin-1-ylethyl) 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 4692193
[4-[7-(3,4-dimethoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] piperidine-1-carboxylate
CID 78089913
(E)-3-(3,4-dimethoxyphenyl)-2-methyl-1-pyrrolidin-1-ylprop-2-en-1-one
CID 84579001
5-(4-hydroxyphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one
CID 86001004
(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

Frequently Asked Questions

What is the IUPAC name of (E)-4-diethoxyphosphoryl-1-piperidin-1-ylbut-2-en-1-one;(2E,4E)-5-(3,4-dimethoxyphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one?
The IUPAC name of (E)-4-diethoxyphosphoryl-1-piperidin-1-ylbut-2-en-1-one;(2E,4E)-5-(3,4-dimethoxyphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one (CID 158881726) is (E)-4-diethoxyphosphoryl-1-piperidin-1-ylbut-2-en-1-one;(2E,4E)-5-(3,4-dimethoxyphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one.
What is the SMILES notation for (E)-4-diethoxyphosphoryl-1-piperidin-1-ylbut-2-en-1-one;(2E,4E)-5-(3,4-dimethoxyphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one?
The canonical SMILES for (E)-4-diethoxyphosphoryl-1-piperidin-1-ylbut-2-en-1-one;(2E,4E)-5-(3,4-dimethoxyphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one is CCOP(=O)(C/C=C/C(=O)N1CCCCC1)OCC.COc1ccc(/C=C/C=C/C(=O)N2CCCCC2)cc1OC.
What is the InChIKey of (E)-4-diethoxyphosphoryl-1-piperidin-1-ylbut-2-en-1-one;(2E,4E)-5-(3,4-dimethoxyphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one?
The InChIKey is JDCMNHOGKLVAQJ-AGMIXJJBSA-N. The full InChI is InChI=1S/C18H23NO3.C13H24NO4P/c1-21-16-11-10-15(14-17(16)22-2)8-4-5-9-18(20)19-12-6-3-7-13-19;1-3-17-19(16,18-4-2)12-8-9-13(15)14-10-6-5-7-11-14/h4-5,8-11,14H,3,6-7,12-13H2,1-2H3;8-9H,3-7,10-12H2,1-2H3/b8-4+,9-5+;9-8+.
What are the key properties of (E)-4-diethoxyphosphoryl-1-piperidin-1-ylbut-2-en-1-one;(2E,4E)-5-(3,4-dimethoxyphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one?
(E)-4-diethoxyphosphoryl-1-piperidin-1-ylbut-2-en-1-one;(2E,4E)-5-(3,4-dimethoxyphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one has a molecular weight of 590.70 g/mol, XLogP of 6.11, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-diethoxyphosphoryl-1-piperidin-1-ylbut-2-en-1-one;(2E,4E)-5-(3,4-dimethoxyphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one is sourced from PubChem (CID 158881726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).