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

C22H23NO4 — CID 135555976

IUPAC4-hydroxy-1,6-dimethyl-3-[(E)-3-[3-(oxan-4-ylidenemethyl)phenyl]prop-2-enoyl]pyridin-2-one
SMILESCc1cc(O)c(C(=O)/C=C/c2cccc(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/b7-6+
InChIKeyWDDFQCVJJRTSMR-VOTSOKGWSA-N
MW365.43 g/mol
LogP3.49
Rot. Bonds4

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

4-hydroxy-1,6-dimethyl-3-[(E)-3-[3-(oxan-4-ylidenemethyl)phenyl]prop-2-enoyl]pyridin-2-one (PubChem CID 135555976) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is 4-hydroxy-1,6-dimethyl-3-[(E)-3-[3-(oxan-4-ylidenemethyl)phenyl]prop-2-enoyl]pyridin-2-one.

Molecular Properties

Compound Name4-hydroxy-1,6-dimethyl-3-[(E)-3-[3-(oxan-4-ylidenemethyl)phenyl]prop-2-enoyl]pyridin-2-one
PubChem CID135555976
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC Name4-hydroxy-1,6-dimethyl-3-[(E)-3-[3-(oxan-4-ylidenemethyl)phenyl]prop-2-enoyl]pyridin-2-one
SMILESCc1cc(O)c(C(=O)/C=C/c2cccc(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/b7-6+
InChIKeyWDDFQCVJJRTSMR-VOTSOKGWSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1,6-dimethyl-3-[(E)-3-[3-(oxan-4-ylidenemethyl)phenyl]prop-2-enoyl]pyridin-2-one?
The IUPAC name of 4-hydroxy-1,6-dimethyl-3-[(E)-3-[3-(oxan-4-ylidenemethyl)phenyl]prop-2-enoyl]pyridin-2-one (CID 135555976) is 4-hydroxy-1,6-dimethyl-3-[(E)-3-[3-(oxan-4-ylidenemethyl)phenyl]prop-2-enoyl]pyridin-2-one.
What is the SMILES notation for 4-hydroxy-1,6-dimethyl-3-[(E)-3-[3-(oxan-4-ylidenemethyl)phenyl]prop-2-enoyl]pyridin-2-one?
The canonical SMILES for 4-hydroxy-1,6-dimethyl-3-[(E)-3-[3-(oxan-4-ylidenemethyl)phenyl]prop-2-enoyl]pyridin-2-one is Cc1cc(O)c(C(=O)/C=C/c2cccc(C=C3CCOCC3)c2)c(=O)n1C.
What is the InChIKey of 4-hydroxy-1,6-dimethyl-3-[(E)-3-[3-(oxan-4-ylidenemethyl)phenyl]prop-2-enoyl]pyridin-2-one?
The InChIKey is WDDFQCVJJRTSMR-VOTSOKGWSA-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/b7-6+.
What are the key properties of 4-hydroxy-1,6-dimethyl-3-[(E)-3-[3-(oxan-4-ylidenemethyl)phenyl]prop-2-enoyl]pyridin-2-one?
4-hydroxy-1,6-dimethyl-3-[(E)-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-[(E)-3-[3-(oxan-4-ylidenemethyl)phenyl]prop-2-enoyl]pyridin-2-one is sourced from PubChem (CID 135555976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).