methyl 7-[2-(3-hydroxy-4-phenylbut-1-enyl)-6-oxopiperidin-1-yl]heptanoate

C23H33NO4 — CID 69020947

IUPACmethyl 7-[2-(3-hydroxy-4-phenylbut-1-enyl)-6-oxopiperidin-1-yl]heptanoate
SMILESCOC(=O)CCCCCCN1C(=O)CCCC1C=CC(O)Cc1ccccc1
InChIInChI=1S/C23H33NO4/c1-28-23(27)14-7-2-3-8-17-24-20(12-9-13-22(24)26)15-16-21(25)18-19-10-5-4-6-11-19/h4-6,10-11,15-16,20-21,25H,2-3,7-9,12-14,17-18H2,1H3
InChIKeyXKKIRACGANFUAB-UHFFFAOYSA-N
MW387.52 g/mol
LogP3.65
Rot. Bonds11

About methyl 7-[2-(3-hydroxy-4-phenylbut-1-enyl)-6-oxopiperidin-1-yl]heptanoate

methyl 7-[2-(3-hydroxy-4-phenylbut-1-enyl)-6-oxopiperidin-1-yl]heptanoate (PubChem CID 69020947) has the molecular formula C23H33NO4 and a molecular weight of 387.52 g/mol. Its IUPAC name is methyl 7-[2-(3-hydroxy-4-phenylbut-1-enyl)-6-oxopiperidin-1-yl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[2-(3-hydroxy-4-phenylbut-1-enyl)-6-oxopiperidin-1-yl]heptanoate
PubChem CID69020947
Molecular FormulaC23H33NO4
Molecular Weight387.52 g/mol
Exact Mass387.24
IUPAC Namemethyl 7-[2-(3-hydroxy-4-phenylbut-1-enyl)-6-oxopiperidin-1-yl]heptanoate
SMILESCOC(=O)CCCCCCN1C(=O)CCCC1C=CC(O)Cc1ccccc1
InChIInChI=1S/C23H33NO4/c1-28-23(27)14-7-2-3-8-17-24-20(12-9-13-22(24)26)15-16-21(25)18-19-10-5-4-6-11-19/h4-6,10-11,15-16,20-21,25H,2-3,7-9,12-14,17-18H2,1H3
InChIKeyXKKIRACGANFUAB-UHFFFAOYSA-N
XLogP3.65
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[2-(3-hydroxy-4-phenylbut-1-enyl)-6-oxopiperidin-1-yl]heptanoate?
The IUPAC name of methyl 7-[2-(3-hydroxy-4-phenylbut-1-enyl)-6-oxopiperidin-1-yl]heptanoate (CID 69020947) is methyl 7-[2-(3-hydroxy-4-phenylbut-1-enyl)-6-oxopiperidin-1-yl]heptanoate.
What is the SMILES notation for methyl 7-[2-(3-hydroxy-4-phenylbut-1-enyl)-6-oxopiperidin-1-yl]heptanoate?
The canonical SMILES for methyl 7-[2-(3-hydroxy-4-phenylbut-1-enyl)-6-oxopiperidin-1-yl]heptanoate is COC(=O)CCCCCCN1C(=O)CCCC1C=CC(O)Cc1ccccc1.
What is the InChIKey of methyl 7-[2-(3-hydroxy-4-phenylbut-1-enyl)-6-oxopiperidin-1-yl]heptanoate?
The InChIKey is XKKIRACGANFUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NO4/c1-28-23(27)14-7-2-3-8-17-24-20(12-9-13-22(24)26)15-16-21(25)18-19-10-5-4-6-11-19/h4-6,10-11,15-16,20-21,25H,2-3,7-9,12-14,17-18H2,1H3.
What are the key properties of methyl 7-[2-(3-hydroxy-4-phenylbut-1-enyl)-6-oxopiperidin-1-yl]heptanoate?
methyl 7-[2-(3-hydroxy-4-phenylbut-1-enyl)-6-oxopiperidin-1-yl]heptanoate has a molecular weight of 387.52 g/mol, XLogP of 3.65, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[2-(3-hydroxy-4-phenylbut-1-enyl)-6-oxopiperidin-1-yl]heptanoate is sourced from PubChem (CID 69020947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).