1-[(E)-3-[3-[2-(oxan-4-yl)ethoxy]phenyl]prop-2-enoyl]-2,3-dihydropyridin-6-one

C21H25NO4 — CID 170564757

IUPAC1-[(E)-3-[3-[2-(oxan-4-yl)ethoxy]phenyl]prop-2-enoyl]-2,3-dihydropyridin-6-one
SMILESO=C1C=CCCN1C(=O)/C=C/c1cccc(OCCC2CCOCC2)c1
InChIInChI=1S/C21H25NO4/c23-20-6-1-2-12-22(20)21(24)8-7-18-4-3-5-19(16-18)26-15-11-17-9-13-25-14-10-17/h1,3-8,16-17H,2,9-15H2/b8-7+
InChIKeyWPAHDXCVDBLTCJ-BQYQJAHWSA-N
MW355.43 g/mol
LogP3.21
Rot. Bonds6

About 1-[(E)-3-[3-[2-(oxan-4-yl)ethoxy]phenyl]prop-2-enoyl]-2,3-dihydropyridin-6-one

1-[(E)-3-[3-[2-(oxan-4-yl)ethoxy]phenyl]prop-2-enoyl]-2,3-dihydropyridin-6-one (PubChem CID 170564757) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is 1-[(E)-3-[3-[2-(oxan-4-yl)ethoxy]phenyl]prop-2-enoyl]-2,3-dihydropyridin-6-one.

Molecular Properties

Compound Name1-[(E)-3-[3-[2-(oxan-4-yl)ethoxy]phenyl]prop-2-enoyl]-2,3-dihydropyridin-6-one
PubChem CID170564757
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name1-[(E)-3-[3-[2-(oxan-4-yl)ethoxy]phenyl]prop-2-enoyl]-2,3-dihydropyridin-6-one
SMILESO=C1C=CCCN1C(=O)/C=C/c1cccc(OCCC2CCOCC2)c1
InChIInChI=1S/C21H25NO4/c23-20-6-1-2-12-22(20)21(24)8-7-18-4-3-5-19(16-18)26-15-11-17-9-13-25-14-10-17/h1,3-8,16-17H,2,9-15H2/b8-7+
InChIKeyWPAHDXCVDBLTCJ-BQYQJAHWSA-N
XLogP3.21
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[2-(oxolan-3-ylmethoxy)ethoxy]phenyl]prop-2-enoic acid
CID 76909687
3-[2-(oxan-4-yl)ethoxy]phenol
CID 59526880
1-[(E)-3-(3-fluoro-4-methylphenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one
CID 130376318
3-[3-[2-(oxolan-3-yloxy)ethoxy]phenyl]prop-2-enoic acid
CID 76998768
2-cyclopropylethyl (E)-3-(3-aminophenyl)prop-2-enoate
CID 106202755
oxalic acid;1-[4-[3-[2-(oxan-4-yl)ethoxy]benzoyl]piperazin-1-yl]-2-pyridin-3-ylethanone
CID 123342875
tert-butyl N-[2-[2,6-dimethoxy-4-[(E)-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]phenoxy]ethyl]carbamate
CID 66613197
1-[(E)-3-(4-ethoxy-3-methoxy-5-methylphenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one
CID 58170794
1-[(2E)-2-[(3-methoxyphenyl)methylidene]butanoyl]-2,3-dihydropyridin-6-one
CID 141352356
(E)-3-[3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]prop-2-enoic acid
CID 39102881
1-(3-pyridazin-3-ylprop-2-enoyl)-2,3-dihydropyridin-6-one
CID 155338510
1-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one
CID 118679067

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-[3-[2-(oxan-4-yl)ethoxy]phenyl]prop-2-enoyl]-2,3-dihydropyridin-6-one?
The IUPAC name of 1-[(E)-3-[3-[2-(oxan-4-yl)ethoxy]phenyl]prop-2-enoyl]-2,3-dihydropyridin-6-one (CID 170564757) is 1-[(E)-3-[3-[2-(oxan-4-yl)ethoxy]phenyl]prop-2-enoyl]-2,3-dihydropyridin-6-one.
What is the SMILES notation for 1-[(E)-3-[3-[2-(oxan-4-yl)ethoxy]phenyl]prop-2-enoyl]-2,3-dihydropyridin-6-one?
The canonical SMILES for 1-[(E)-3-[3-[2-(oxan-4-yl)ethoxy]phenyl]prop-2-enoyl]-2,3-dihydropyridin-6-one is O=C1C=CCCN1C(=O)/C=C/c1cccc(OCCC2CCOCC2)c1.
What is the InChIKey of 1-[(E)-3-[3-[2-(oxan-4-yl)ethoxy]phenyl]prop-2-enoyl]-2,3-dihydropyridin-6-one?
The InChIKey is WPAHDXCVDBLTCJ-BQYQJAHWSA-N. The full InChI is InChI=1S/C21H25NO4/c23-20-6-1-2-12-22(20)21(24)8-7-18-4-3-5-19(16-18)26-15-11-17-9-13-25-14-10-17/h1,3-8,16-17H,2,9-15H2/b8-7+.
What are the key properties of 1-[(E)-3-[3-[2-(oxan-4-yl)ethoxy]phenyl]prop-2-enoyl]-2,3-dihydropyridin-6-one?
1-[(E)-3-[3-[2-(oxan-4-yl)ethoxy]phenyl]prop-2-enoyl]-2,3-dihydropyridin-6-one has a molecular weight of 355.43 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-[3-[2-(oxan-4-yl)ethoxy]phenyl]prop-2-enoyl]-2,3-dihydropyridin-6-one is sourced from PubChem (CID 170564757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).