5,7-dimethyl-4-phenyl-6-pyridin-4-ylchromen-2-one

C22H17NO2 — CID 71549486

IUPAC5,7-dimethyl-4-phenyl-6-pyridin-4-ylchromen-2-one
SMILESCc1cc2oc(=O)cc(-c3ccccc3)c2c(C)c1-c1ccncc1
InChIInChI=1S/C22H17NO2/c1-14-12-19-22(15(2)21(14)17-8-10-23-11-9-17)18(13-20(24)25-19)16-6-4-3-5-7-16/h3-13H,1-2H3
InChIKeyPKPPOHCJCZCXSG-UHFFFAOYSA-N
MW327.38 g/mol
LogP5.14
Rot. Bonds2

About 5,7-dimethyl-4-phenyl-6-pyridin-4-ylchromen-2-one

5,7-dimethyl-4-phenyl-6-pyridin-4-ylchromen-2-one (PubChem CID 71549486) has the molecular formula C22H17NO2 and a molecular weight of 327.38 g/mol. Its IUPAC name is 5,7-dimethyl-4-phenyl-6-pyridin-4-ylchromen-2-one.

Molecular Properties

Compound Name5,7-dimethyl-4-phenyl-6-pyridin-4-ylchromen-2-one
PubChem CID71549486
Molecular FormulaC22H17NO2
Molecular Weight327.38 g/mol
Exact Mass327.13
IUPAC Name5,7-dimethyl-4-phenyl-6-pyridin-4-ylchromen-2-one
SMILESCc1cc2oc(=O)cc(-c3ccccc3)c2c(C)c1-c1ccncc1
InChIInChI=1S/C22H17NO2/c1-14-12-19-22(15(2)21(14)17-8-10-23-11-9-17)18(13-20(24)25-19)16-6-4-3-5-7-16/h3-13H,1-2H3
InChIKeyPKPPOHCJCZCXSG-UHFFFAOYSA-N
XLogP5.14
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.38
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-4-phenyl-6-pyridin-4-ylchromen-2-one?
The IUPAC name of 5,7-dimethyl-4-phenyl-6-pyridin-4-ylchromen-2-one (CID 71549486) is 5,7-dimethyl-4-phenyl-6-pyridin-4-ylchromen-2-one.
What is the SMILES notation for 5,7-dimethyl-4-phenyl-6-pyridin-4-ylchromen-2-one?
The canonical SMILES for 5,7-dimethyl-4-phenyl-6-pyridin-4-ylchromen-2-one is Cc1cc2oc(=O)cc(-c3ccccc3)c2c(C)c1-c1ccncc1.
What is the InChIKey of 5,7-dimethyl-4-phenyl-6-pyridin-4-ylchromen-2-one?
The InChIKey is PKPPOHCJCZCXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO2/c1-14-12-19-22(15(2)21(14)17-8-10-23-11-9-17)18(13-20(24)25-19)16-6-4-3-5-7-16/h3-13H,1-2H3.
What are the key properties of 5,7-dimethyl-4-phenyl-6-pyridin-4-ylchromen-2-one?
5,7-dimethyl-4-phenyl-6-pyridin-4-ylchromen-2-one has a molecular weight of 327.38 g/mol, XLogP of 5.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-4-phenyl-6-pyridin-4-ylchromen-2-one is sourced from PubChem (CID 71549486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).