4-methoxy-3-methyl-6-[(1E,3E,5E,7E)-3-methyl-8-pyridin-3-ylocta-1,3,5,7-tetraenyl]pyran-2-one

C21H21NO3 — CID 53493724

IUPAC4-methoxy-3-methyl-6-[(1E,3E,5E,7E)-3-methyl-8-pyridin-3-ylocta-1,3,5,7-tetraenyl]pyran-2-one
SMILESCOc1cc(/C=C/C(C)=C/C=C/C=C/c2cccnc2)oc(=O)c1C
InChIInChI=1S/C21H21NO3/c1-16(8-5-4-6-9-18-10-7-13-22-15-18)11-12-19-14-20(24-3)17(2)21(23)25-19/h4-15H,1-3H3/b5-4+,9-6+,12-11+,16-8+
InChIKeyIJOSQPCSTPSGHH-LVZZCUJTSA-N
MW335.40 g/mol
LogP4.58
Rot. Bonds6

About 4-methoxy-3-methyl-6-[(1E,3E,5E,7E)-3-methyl-8-pyridin-3-ylocta-1,3,5,7-tetraenyl]pyran-2-one

4-methoxy-3-methyl-6-[(1E,3E,5E,7E)-3-methyl-8-pyridin-3-ylocta-1,3,5,7-tetraenyl]pyran-2-one (PubChem CID 53493724) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is 4-methoxy-3-methyl-6-[(1E,3E,5E,7E)-3-methyl-8-pyridin-3-ylocta-1,3,5,7-tetraenyl]pyran-2-one.

Molecular Properties

Compound Name4-methoxy-3-methyl-6-[(1E,3E,5E,7E)-3-methyl-8-pyridin-3-ylocta-1,3,5,7-tetraenyl]pyran-2-one
PubChem CID53493724
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Name4-methoxy-3-methyl-6-[(1E,3E,5E,7E)-3-methyl-8-pyridin-3-ylocta-1,3,5,7-tetraenyl]pyran-2-one
SMILESCOc1cc(/C=C/C(C)=C/C=C/C=C/c2cccnc2)oc(=O)c1C
InChIInChI=1S/C21H21NO3/c1-16(8-5-4-6-9-18-10-7-13-22-15-18)11-12-19-14-20(24-3)17(2)21(23)25-19/h4-15H,1-3H3/b5-4+,9-6+,12-11+,16-8+
InChIKeyIJOSQPCSTPSGHH-LVZZCUJTSA-N
XLogP4.58
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-methyl-6-[(1E,3E,5E,7E)-3-methyl-8-pyridin-3-ylocta-1,3,5,7-tetraenyl]pyran-2-one?
The IUPAC name of 4-methoxy-3-methyl-6-[(1E,3E,5E,7E)-3-methyl-8-pyridin-3-ylocta-1,3,5,7-tetraenyl]pyran-2-one (CID 53493724) is 4-methoxy-3-methyl-6-[(1E,3E,5E,7E)-3-methyl-8-pyridin-3-ylocta-1,3,5,7-tetraenyl]pyran-2-one.
What is the SMILES notation for 4-methoxy-3-methyl-6-[(1E,3E,5E,7E)-3-methyl-8-pyridin-3-ylocta-1,3,5,7-tetraenyl]pyran-2-one?
The canonical SMILES for 4-methoxy-3-methyl-6-[(1E,3E,5E,7E)-3-methyl-8-pyridin-3-ylocta-1,3,5,7-tetraenyl]pyran-2-one is COc1cc(/C=C/C(C)=C/C=C/C=C/c2cccnc2)oc(=O)c1C.
What is the InChIKey of 4-methoxy-3-methyl-6-[(1E,3E,5E,7E)-3-methyl-8-pyridin-3-ylocta-1,3,5,7-tetraenyl]pyran-2-one?
The InChIKey is IJOSQPCSTPSGHH-LVZZCUJTSA-N. The full InChI is InChI=1S/C21H21NO3/c1-16(8-5-4-6-9-18-10-7-13-22-15-18)11-12-19-14-20(24-3)17(2)21(23)25-19/h4-15H,1-3H3/b5-4+,9-6+,12-11+,16-8+.
What are the key properties of 4-methoxy-3-methyl-6-[(1E,3E,5E,7E)-3-methyl-8-pyridin-3-ylocta-1,3,5,7-tetraenyl]pyran-2-one?
4-methoxy-3-methyl-6-[(1E,3E,5E,7E)-3-methyl-8-pyridin-3-ylocta-1,3,5,7-tetraenyl]pyran-2-one has a molecular weight of 335.40 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-methyl-6-[(1E,3E,5E,7E)-3-methyl-8-pyridin-3-ylocta-1,3,5,7-tetraenyl]pyran-2-one is sourced from PubChem (CID 53493724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).