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

C20H19NO3 — CID 53493722

IUPAC4-methoxy-6-[(1E,3E,5E,7E)-5-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)c1
InChIInChI=1S/C20H19NO3/c1-16(8-5-9-17-10-6-12-21-15-17)7-3-4-11-18-13-19(23-2)14-20(22)24-18/h3-15H,1-2H3/b7-3+,9-5+,11-4+,16-8+
InChIKeyDRMNBCGDVZVONI-KSRFAKHSSA-N
MW321.38 g/mol
LogP4.27
Rot. Bonds6

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

4-methoxy-6-[(1E,3E,5E,7E)-5-methyl-8-pyridin-3-ylocta-1,3,5,7-tetraenyl]pyran-2-one (PubChem CID 53493722) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is 4-methoxy-6-[(1E,3E,5E,7E)-5-methyl-8-pyridin-3-ylocta-1,3,5,7-tetraenyl]pyran-2-one.

Molecular Properties

Compound Name4-methoxy-6-[(1E,3E,5E,7E)-5-methyl-8-pyridin-3-ylocta-1,3,5,7-tetraenyl]pyran-2-one
PubChem CID53493722
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Name4-methoxy-6-[(1E,3E,5E,7E)-5-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)c1
InChIInChI=1S/C20H19NO3/c1-16(8-5-9-17-10-6-12-21-15-17)7-3-4-11-18-13-19(23-2)14-20(22)24-18/h3-15H,1-2H3/b7-3+,9-5+,11-4+,16-8+
InChIKeyDRMNBCGDVZVONI-KSRFAKHSSA-N
XLogP4.27
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 54.27
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-6-[(1E,3E,5E,7E)-5-methyl-8-pyridin-3-ylocta-1,3,5,7-tetraenyl]pyran-2-one?
The IUPAC name of 4-methoxy-6-[(1E,3E,5E,7E)-5-methyl-8-pyridin-3-ylocta-1,3,5,7-tetraenyl]pyran-2-one (CID 53493722) is 4-methoxy-6-[(1E,3E,5E,7E)-5-methyl-8-pyridin-3-ylocta-1,3,5,7-tetraenyl]pyran-2-one.
What is the SMILES notation for 4-methoxy-6-[(1E,3E,5E,7E)-5-methyl-8-pyridin-3-ylocta-1,3,5,7-tetraenyl]pyran-2-one?
The canonical SMILES for 4-methoxy-6-[(1E,3E,5E,7E)-5-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)c1.
What is the InChIKey of 4-methoxy-6-[(1E,3E,5E,7E)-5-methyl-8-pyridin-3-ylocta-1,3,5,7-tetraenyl]pyran-2-one?
The InChIKey is DRMNBCGDVZVONI-KSRFAKHSSA-N. The full InChI is InChI=1S/C20H19NO3/c1-16(8-5-9-17-10-6-12-21-15-17)7-3-4-11-18-13-19(23-2)14-20(22)24-18/h3-15H,1-2H3/b7-3+,9-5+,11-4+,16-8+.
What are the key properties of 4-methoxy-6-[(1E,3E,5E,7E)-5-methyl-8-pyridin-3-ylocta-1,3,5,7-tetraenyl]pyran-2-one?
4-methoxy-6-[(1E,3E,5E,7E)-5-methyl-8-pyridin-3-ylocta-1,3,5,7-tetraenyl]pyran-2-one has a molecular weight of 321.38 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-6-[(1E,3E,5E,7E)-5-methyl-8-pyridin-3-ylocta-1,3,5,7-tetraenyl]pyran-2-one is sourced from PubChem (CID 53493722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).