4-hydroxy-1,6-dimethyl-3-[3-[3-(oxan-4-ylidenemethyl)phenyl]prop-2-enoyl]pyridin-2-one

C22H23NO4 — CID 136501035

IUPAC4-hydroxy-1,6-dimethyl-3-[3-[3-(oxan-4-ylidenemethyl)phenyl]prop-2-enoyl]pyridin-2-one
SMILESCc1cc(O)c(C(=O)C=Cc2cccc(C=C3CCOCC3)c2)c(=O)n1C
InChIInChI=1S/C22H23NO4/c1-15-12-20(25)21(22(26)23(15)2)19(24)7-6-16-4-3-5-18(13-16)14-17-8-10-27-11-9-17/h3-7,12-14,25H,8-11H2,1-2H3
InChIKeyWDDFQCVJJRTSMR-UHFFFAOYSA-N
MW365.43 g/mol
LogP3.49
Rot. Bonds4

About 4-hydroxy-1,6-dimethyl-3-[3-[3-(oxan-4-ylidenemethyl)phenyl]prop-2-enoyl]pyridin-2-one

4-hydroxy-1,6-dimethyl-3-[3-[3-(oxan-4-ylidenemethyl)phenyl]prop-2-enoyl]pyridin-2-one (PubChem CID 136501035) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is 4-hydroxy-1,6-dimethyl-3-[3-[3-(oxan-4-ylidenemethyl)phenyl]prop-2-enoyl]pyridin-2-one.

Molecular Properties

Compound Name4-hydroxy-1,6-dimethyl-3-[3-[3-(oxan-4-ylidenemethyl)phenyl]prop-2-enoyl]pyridin-2-one
PubChem CID136501035
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC Name4-hydroxy-1,6-dimethyl-3-[3-[3-(oxan-4-ylidenemethyl)phenyl]prop-2-enoyl]pyridin-2-one
SMILESCc1cc(O)c(C(=O)C=Cc2cccc(C=C3CCOCC3)c2)c(=O)n1C
InChIInChI=1S/C22H23NO4/c1-15-12-20(25)21(22(26)23(15)2)19(24)7-6-16-4-3-5-18(13-16)14-17-8-10-27-11-9-17/h3-7,12-14,25H,8-11H2,1-2H3
InChIKeyWDDFQCVJJRTSMR-UHFFFAOYSA-N
XLogP3.49
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-hydroxy-1,6-dimethyl-3-[3-[3-(oxan-4-ylidenemethyl)phenyl]prop-2-enoyl]pyridin-2-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1,6-dimethyl-3-[3-[3-(oxan-4-ylidenemethyl)phenyl]prop-2-enoyl]pyridin-2-one?
The IUPAC name of 4-hydroxy-1,6-dimethyl-3-[3-[3-(oxan-4-ylidenemethyl)phenyl]prop-2-enoyl]pyridin-2-one (CID 136501035) is 4-hydroxy-1,6-dimethyl-3-[3-[3-(oxan-4-ylidenemethyl)phenyl]prop-2-enoyl]pyridin-2-one.
What is the SMILES notation for 4-hydroxy-1,6-dimethyl-3-[3-[3-(oxan-4-ylidenemethyl)phenyl]prop-2-enoyl]pyridin-2-one?
The canonical SMILES for 4-hydroxy-1,6-dimethyl-3-[3-[3-(oxan-4-ylidenemethyl)phenyl]prop-2-enoyl]pyridin-2-one is Cc1cc(O)c(C(=O)C=Cc2cccc(C=C3CCOCC3)c2)c(=O)n1C.
What is the InChIKey of 4-hydroxy-1,6-dimethyl-3-[3-[3-(oxan-4-ylidenemethyl)phenyl]prop-2-enoyl]pyridin-2-one?
The InChIKey is WDDFQCVJJRTSMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO4/c1-15-12-20(25)21(22(26)23(15)2)19(24)7-6-16-4-3-5-18(13-16)14-17-8-10-27-11-9-17/h3-7,12-14,25H,8-11H2,1-2H3.
What are the key properties of 4-hydroxy-1,6-dimethyl-3-[3-[3-(oxan-4-ylidenemethyl)phenyl]prop-2-enoyl]pyridin-2-one?
4-hydroxy-1,6-dimethyl-3-[3-[3-(oxan-4-ylidenemethyl)phenyl]prop-2-enoyl]pyridin-2-one has a molecular weight of 365.43 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1,6-dimethyl-3-[3-[3-(oxan-4-ylidenemethyl)phenyl]prop-2-enoyl]pyridin-2-one is sourced from PubChem (CID 136501035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).