1-[(E)-3-[4-(3,3-dimethylhexoxy)-3,5-dimethoxyphenyl]prop-2-enoyl]-2,3-dihydropyridin-6-one

C24H33NO5 — CID 176713546

IUPAC1-[(E)-3-[4-(3,3-dimethylhexoxy)-3,5-dimethoxyphenyl]prop-2-enoyl]-2,3-dihydropyridin-6-one
SMILESCCCC(C)(C)CCOc1c(OC)cc(/C=C/C(=O)N2CCC=CC2=O)cc1OC
InChIInChI=1S/C24H33NO5/c1-6-12-24(2,3)13-15-30-23-19(28-4)16-18(17-20(23)29-5)10-11-22(27)25-14-8-7-9-21(25)26/h7,9-11,16-17H,6,8,12-15H2,1-5H3/b11-10+
InChIKeyHQYXXDGOYIKWTO-ZHACJKMWSA-N
MW415.53 g/mol
LogP4.63
Rot. Bonds10

About 1-[(E)-3-[4-(3,3-dimethylhexoxy)-3,5-dimethoxyphenyl]prop-2-enoyl]-2,3-dihydropyridin-6-one

1-[(E)-3-[4-(3,3-dimethylhexoxy)-3,5-dimethoxyphenyl]prop-2-enoyl]-2,3-dihydropyridin-6-one (PubChem CID 176713546) has the molecular formula C24H33NO5 and a molecular weight of 415.53 g/mol. Its IUPAC name is 1-[(E)-3-[4-(3,3-dimethylhexoxy)-3,5-dimethoxyphenyl]prop-2-enoyl]-2,3-dihydropyridin-6-one.

Molecular Properties

Compound Name1-[(E)-3-[4-(3,3-dimethylhexoxy)-3,5-dimethoxyphenyl]prop-2-enoyl]-2,3-dihydropyridin-6-one
PubChem CID176713546
Molecular FormulaC24H33NO5
Molecular Weight415.53 g/mol
Exact Mass415.24
IUPAC Name1-[(E)-3-[4-(3,3-dimethylhexoxy)-3,5-dimethoxyphenyl]prop-2-enoyl]-2,3-dihydropyridin-6-one
SMILESCCCC(C)(C)CCOc1c(OC)cc(/C=C/C(=O)N2CCC=CC2=O)cc1OC
InChIInChI=1S/C24H33NO5/c1-6-12-24(2,3)13-15-30-23-19(28-4)16-18(17-20(23)29-5)10-11-22(27)25-14-8-7-9-21(25)26/h7,9-11,16-17H,6,8,12-15H2,1-5H3/b11-10+
InChIKeyHQYXXDGOYIKWTO-ZHACJKMWSA-N
XLogP4.63
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(E)-3-[4-(3,3-dimethylhexoxy)-3,5-dimethoxyphenyl]prop-2-enoyl]-2,3-dihydropyridin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(E)-3-(4-ethoxy-3-methoxy-5-methylphenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one
CID 58170794
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
tert-butyl 2-[2-[2-[2-[2,6-dimethoxy-4-[(E)-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]phenoxy]ethoxy]ethoxy]ethoxy]acetate
CID 168941336
tert-butyl 4-[2-[2,6-dimethoxy-4-[(E)-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]phenoxy]ethyl]piperazine-1-carboxylate
CID 168941360
tert-butyl N-[2-[2-methoxy-6-methyl-4-[(E)-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]phenoxy]ethyl]-N-methylcarbamate
CID 58170805
1-[(E)-3-(3-fluoro-4-methylphenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one
CID 130376318
N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[2-[2-[2-[2-[2-[2,6-dimethoxy-4-[(E)-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]piperidine-4-carboxamide
CID 168941347
3-hydroxy-1-[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]-2,3-dihydropyridin-6-one;1-[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]-2,3-dihydropyridin-6-one
CID 162102616
3-(4-decoxy-3,5-dimethoxyphenyl)prop-2-enoic acid
CID 85358629
1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperidin-2-one
CID 689050
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enoate
CID 7847992
1-[(E)-3-[3-[2-(oxan-4-yl)ethoxy]phenyl]prop-2-enoyl]-2,3-dihydropyridin-6-one
CID 170564757

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-[4-(3,3-dimethylhexoxy)-3,5-dimethoxyphenyl]prop-2-enoyl]-2,3-dihydropyridin-6-one?
The IUPAC name of 1-[(E)-3-[4-(3,3-dimethylhexoxy)-3,5-dimethoxyphenyl]prop-2-enoyl]-2,3-dihydropyridin-6-one (CID 176713546) is 1-[(E)-3-[4-(3,3-dimethylhexoxy)-3,5-dimethoxyphenyl]prop-2-enoyl]-2,3-dihydropyridin-6-one.
What is the SMILES notation for 1-[(E)-3-[4-(3,3-dimethylhexoxy)-3,5-dimethoxyphenyl]prop-2-enoyl]-2,3-dihydropyridin-6-one?
The canonical SMILES for 1-[(E)-3-[4-(3,3-dimethylhexoxy)-3,5-dimethoxyphenyl]prop-2-enoyl]-2,3-dihydropyridin-6-one is CCCC(C)(C)CCOc1c(OC)cc(/C=C/C(=O)N2CCC=CC2=O)cc1OC.
What is the InChIKey of 1-[(E)-3-[4-(3,3-dimethylhexoxy)-3,5-dimethoxyphenyl]prop-2-enoyl]-2,3-dihydropyridin-6-one?
The InChIKey is HQYXXDGOYIKWTO-ZHACJKMWSA-N. The full InChI is InChI=1S/C24H33NO5/c1-6-12-24(2,3)13-15-30-23-19(28-4)16-18(17-20(23)29-5)10-11-22(27)25-14-8-7-9-21(25)26/h7,9-11,16-17H,6,8,12-15H2,1-5H3/b11-10+.
What are the key properties of 1-[(E)-3-[4-(3,3-dimethylhexoxy)-3,5-dimethoxyphenyl]prop-2-enoyl]-2,3-dihydropyridin-6-one?
1-[(E)-3-[4-(3,3-dimethylhexoxy)-3,5-dimethoxyphenyl]prop-2-enoyl]-2,3-dihydropyridin-6-one has a molecular weight of 415.53 g/mol, XLogP of 4.63, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-[4-(3,3-dimethylhexoxy)-3,5-dimethoxyphenyl]prop-2-enoyl]-2,3-dihydropyridin-6-one is sourced from PubChem (CID 176713546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).