5-(2,4-dimethylphenoxy)-2-[(E)-2-pyridin-3-ylethenyl]pyran-4-one

C20H17NO3 — CID 122192490

IUPAC5-(2,4-dimethylphenoxy)-2-[(E)-2-pyridin-3-ylethenyl]pyran-4-one
SMILESCc1ccc(Oc2coc(/C=C/c3cccnc3)cc2=O)c(C)c1
InChIInChI=1S/C20H17NO3/c1-14-5-8-19(15(2)10-14)24-20-13-23-17(11-18(20)22)7-6-16-4-3-9-21-12-16/h3-13H,1-2H3/b7-6+
InChIKeyNOOCNPVFWHBSSW-VOTSOKGWSA-N
MW319.36 g/mol
LogP4.61
Rot. Bonds4

About 5-(2,4-dimethylphenoxy)-2-[(E)-2-pyridin-3-ylethenyl]pyran-4-one

5-(2,4-dimethylphenoxy)-2-[(E)-2-pyridin-3-ylethenyl]pyran-4-one (PubChem CID 122192490) has the molecular formula C20H17NO3 and a molecular weight of 319.36 g/mol. Its IUPAC name is 5-(2,4-dimethylphenoxy)-2-[(E)-2-pyridin-3-ylethenyl]pyran-4-one.

Molecular Properties

Compound Name5-(2,4-dimethylphenoxy)-2-[(E)-2-pyridin-3-ylethenyl]pyran-4-one
PubChem CID122192490
Molecular FormulaC20H17NO3
Molecular Weight319.36 g/mol
Exact Mass319.12
IUPAC Name5-(2,4-dimethylphenoxy)-2-[(E)-2-pyridin-3-ylethenyl]pyran-4-one
SMILESCc1ccc(Oc2coc(/C=C/c3cccnc3)cc2=O)c(C)c1
InChIInChI=1S/C20H17NO3/c1-14-5-8-19(15(2)10-14)24-20-13-23-17(11-18(20)22)7-6-16-4-3-9-21-12-16/h3-13H,1-2H3/b7-6+
InChIKeyNOOCNPVFWHBSSW-VOTSOKGWSA-N
XLogP4.61
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dimethylphenoxy)-2-[(E)-2-pyridin-3-ylethenyl]pyran-4-one?
The IUPAC name of 5-(2,4-dimethylphenoxy)-2-[(E)-2-pyridin-3-ylethenyl]pyran-4-one (CID 122192490) is 5-(2,4-dimethylphenoxy)-2-[(E)-2-pyridin-3-ylethenyl]pyran-4-one.
What is the SMILES notation for 5-(2,4-dimethylphenoxy)-2-[(E)-2-pyridin-3-ylethenyl]pyran-4-one?
The canonical SMILES for 5-(2,4-dimethylphenoxy)-2-[(E)-2-pyridin-3-ylethenyl]pyran-4-one is Cc1ccc(Oc2coc(/C=C/c3cccnc3)cc2=O)c(C)c1.
What is the InChIKey of 5-(2,4-dimethylphenoxy)-2-[(E)-2-pyridin-3-ylethenyl]pyran-4-one?
The InChIKey is NOOCNPVFWHBSSW-VOTSOKGWSA-N. The full InChI is InChI=1S/C20H17NO3/c1-14-5-8-19(15(2)10-14)24-20-13-23-17(11-18(20)22)7-6-16-4-3-9-21-12-16/h3-13H,1-2H3/b7-6+.
What are the key properties of 5-(2,4-dimethylphenoxy)-2-[(E)-2-pyridin-3-ylethenyl]pyran-4-one?
5-(2,4-dimethylphenoxy)-2-[(E)-2-pyridin-3-ylethenyl]pyran-4-one has a molecular weight of 319.36 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dimethylphenoxy)-2-[(E)-2-pyridin-3-ylethenyl]pyran-4-one is sourced from PubChem (CID 122192490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).