methyl 4-[(E)-3-oxo-3-[3-(phenoxymethyl)piperidin-1-yl]prop-1-enyl]benzoate

C23H25NO4 — CID 86971190

IUPACmethyl 4-[(E)-3-oxo-3-[3-(phenoxymethyl)piperidin-1-yl]prop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)N2CCCC(COc3ccccc3)C2)cc1
InChIInChI=1S/C23H25NO4/c1-27-23(26)20-12-9-18(10-13-20)11-14-22(25)24-15-5-6-19(16-24)17-28-21-7-3-2-4-8-21/h2-4,7-14,19H,5-6,15-17H2,1H3/b14-11+
InChIKeyJAJMGURQKAGMLR-SDNWHVSQSA-N
MW379.46 g/mol
LogP3.80
Rot. Bonds6

About methyl 4-[(E)-3-oxo-3-[3-(phenoxymethyl)piperidin-1-yl]prop-1-enyl]benzoate

methyl 4-[(E)-3-oxo-3-[3-(phenoxymethyl)piperidin-1-yl]prop-1-enyl]benzoate (PubChem CID 86971190) has the molecular formula C23H25NO4 and a molecular weight of 379.46 g/mol. Its IUPAC name is methyl 4-[(E)-3-oxo-3-[3-(phenoxymethyl)piperidin-1-yl]prop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-3-oxo-3-[3-(phenoxymethyl)piperidin-1-yl]prop-1-enyl]benzoate
PubChem CID86971190
Molecular FormulaC23H25NO4
Molecular Weight379.46 g/mol
Exact Mass379.18
IUPAC Namemethyl 4-[(E)-3-oxo-3-[3-(phenoxymethyl)piperidin-1-yl]prop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)N2CCCC(COc3ccccc3)C2)cc1
InChIInChI=1S/C23H25NO4/c1-27-23(26)20-12-9-18(10-13-20)11-14-22(25)24-15-5-6-19(16-24)17-28-21-7-3-2-4-8-21/h2-4,7-14,19H,5-6,15-17H2,1H3/b14-11+
InChIKeyJAJMGURQKAGMLR-SDNWHVSQSA-N
XLogP3.80
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[(E)-3-oxo-3-[3-(phenoxymethyl)piperidin-1-yl]prop-1-enyl]benzoate with MolForge

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Related Compounds

(E)-3-(4-morpholin-4-ylphenyl)-1-[3-(phenoxymethyl)piperidin-1-yl]prop-2-en-1-one
CID 86971115
methyl 4-[(E)-3-oxo-3-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]prop-1-enyl]benzoate
CID 95341212
tert-butyl (3R)-3-(phenoxymethyl)piperidine-1-carboxylate
CID 68644853
(E)-3-(4-methoxyphenyl)-1-[(3S)-3-[[4-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenoxy]methyl]piperidin-1-yl]prop-2-en-1-one
CID 92763270
methyl 4-[(E)-3-(4-aminopiperidin-1-yl)-3-oxoprop-1-enyl]benzoate
CID 92922385
1-(3-aminopiperidin-1-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one
CID 126772039
3-amino-1-[3-(phenoxymethyl)piperidin-1-yl]propan-1-one
CID 102560007
methyl 4-[(E)-3-oxo-3-[3-(1H-pyrazol-5-yl)piperidin-1-yl]prop-1-enyl]benzoate
CID 75361631
1-(3-aminopiperidin-1-yl)-3-phenylprop-2-en-1-one
CID 61295900
2-(4-ethoxyphenyl)-1-[3-(phenoxymethyl)piperidin-1-yl]ethanone
CID 110638412
4-phenoxy-1-[3-(phenoxymethyl)piperidin-1-yl]butan-1-one
CID 110638417
methyl 4-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxoprop-1-enyl]benzoate
CID 26535461

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-3-oxo-3-[3-(phenoxymethyl)piperidin-1-yl]prop-1-enyl]benzoate?
The IUPAC name of methyl 4-[(E)-3-oxo-3-[3-(phenoxymethyl)piperidin-1-yl]prop-1-enyl]benzoate (CID 86971190) is methyl 4-[(E)-3-oxo-3-[3-(phenoxymethyl)piperidin-1-yl]prop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-3-oxo-3-[3-(phenoxymethyl)piperidin-1-yl]prop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[(E)-3-oxo-3-[3-(phenoxymethyl)piperidin-1-yl]prop-1-enyl]benzoate is COC(=O)c1ccc(/C=C/C(=O)N2CCCC(COc3ccccc3)C2)cc1.
What is the InChIKey of methyl 4-[(E)-3-oxo-3-[3-(phenoxymethyl)piperidin-1-yl]prop-1-enyl]benzoate?
The InChIKey is JAJMGURQKAGMLR-SDNWHVSQSA-N. The full InChI is InChI=1S/C23H25NO4/c1-27-23(26)20-12-9-18(10-13-20)11-14-22(25)24-15-5-6-19(16-24)17-28-21-7-3-2-4-8-21/h2-4,7-14,19H,5-6,15-17H2,1H3/b14-11+.
What are the key properties of methyl 4-[(E)-3-oxo-3-[3-(phenoxymethyl)piperidin-1-yl]prop-1-enyl]benzoate?
methyl 4-[(E)-3-oxo-3-[3-(phenoxymethyl)piperidin-1-yl]prop-1-enyl]benzoate has a molecular weight of 379.46 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-3-oxo-3-[3-(phenoxymethyl)piperidin-1-yl]prop-1-enyl]benzoate is sourced from PubChem (CID 86971190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).