5-(4-chloro-2-methylphenoxy)-2-[(E)-2-pyridin-3-ylethenyl]pyran-4-one

C19H14ClNO3 — CID 122192484

IUPAC5-(4-chloro-2-methylphenoxy)-2-[(E)-2-pyridin-3-ylethenyl]pyran-4-one
SMILESCc1cc(Cl)ccc1Oc1coc(/C=C/c2cccnc2)cc1=O
InChIInChI=1S/C19H14ClNO3/c1-13-9-15(20)5-7-18(13)24-19-12-23-16(10-17(19)22)6-4-14-3-2-8-21-11-14/h2-12H,1H3/b6-4+
InChIKeyPRDAEIJCJALJAV-GQCTYLIASA-N
MW339.78 g/mol
LogP4.96
Rot. Bonds4

About 5-(4-chloro-2-methylphenoxy)-2-[(E)-2-pyridin-3-ylethenyl]pyran-4-one

5-(4-chloro-2-methylphenoxy)-2-[(E)-2-pyridin-3-ylethenyl]pyran-4-one (PubChem CID 122192484) has the molecular formula C19H14ClNO3 and a molecular weight of 339.78 g/mol. Its IUPAC name is 5-(4-chloro-2-methylphenoxy)-2-[(E)-2-pyridin-3-ylethenyl]pyran-4-one.

Molecular Properties

Compound Name5-(4-chloro-2-methylphenoxy)-2-[(E)-2-pyridin-3-ylethenyl]pyran-4-one
PubChem CID122192484
Molecular FormulaC19H14ClNO3
Molecular Weight339.78 g/mol
Exact Mass339.07
IUPAC Name5-(4-chloro-2-methylphenoxy)-2-[(E)-2-pyridin-3-ylethenyl]pyran-4-one
SMILESCc1cc(Cl)ccc1Oc1coc(/C=C/c2cccnc2)cc1=O
InChIInChI=1S/C19H14ClNO3/c1-13-9-15(20)5-7-18(13)24-19-12-23-16(10-17(19)22)6-4-14-3-2-8-21-11-14/h2-12H,1H3/b6-4+
InChIKeyPRDAEIJCJALJAV-GQCTYLIASA-N
XLogP4.96
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.78
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-(4-chloro-2-methylphenoxy)-2-[(E)-2-pyridin-3-ylethenyl]pyran-4-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 5-(4-chloro-2-methylphenoxy)-2-[(E)-2-pyridin-3-ylethenyl]pyran-4-one?
The IUPAC name of 5-(4-chloro-2-methylphenoxy)-2-[(E)-2-pyridin-3-ylethenyl]pyran-4-one (CID 122192484) is 5-(4-chloro-2-methylphenoxy)-2-[(E)-2-pyridin-3-ylethenyl]pyran-4-one.
What is the SMILES notation for 5-(4-chloro-2-methylphenoxy)-2-[(E)-2-pyridin-3-ylethenyl]pyran-4-one?
The canonical SMILES for 5-(4-chloro-2-methylphenoxy)-2-[(E)-2-pyridin-3-ylethenyl]pyran-4-one is Cc1cc(Cl)ccc1Oc1coc(/C=C/c2cccnc2)cc1=O.
What is the InChIKey of 5-(4-chloro-2-methylphenoxy)-2-[(E)-2-pyridin-3-ylethenyl]pyran-4-one?
The InChIKey is PRDAEIJCJALJAV-GQCTYLIASA-N. The full InChI is InChI=1S/C19H14ClNO3/c1-13-9-15(20)5-7-18(13)24-19-12-23-16(10-17(19)22)6-4-14-3-2-8-21-11-14/h2-12H,1H3/b6-4+.
What are the key properties of 5-(4-chloro-2-methylphenoxy)-2-[(E)-2-pyridin-3-ylethenyl]pyran-4-one?
5-(4-chloro-2-methylphenoxy)-2-[(E)-2-pyridin-3-ylethenyl]pyran-4-one has a molecular weight of 339.78 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-2-methylphenoxy)-2-[(E)-2-pyridin-3-ylethenyl]pyran-4-one is sourced from PubChem (CID 122192484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).