4-(5,7-dimethyl-2-oxo-4-phenylchromen-6-yl)benzonitrile

C24H17NO2 — CID 6540226

IUPAC4-(5,7-dimethyl-2-oxo-4-phenylchromen-6-yl)benzonitrile
SMILESCc1cc2oc(=O)cc(-c3ccccc3)c2c(C)c1-c1ccc(C#N)cc1
InChIInChI=1S/C24H17NO2/c1-15-12-21-24(16(2)23(15)19-10-8-17(14-25)9-11-19)20(13-22(26)27-21)18-6-4-3-5-7-18/h3-13H,1-2H3
InChIKeyXWSGSLRGEVICRZ-UHFFFAOYSA-N
MW351.41 g/mol
LogP5.62
Rot. Bonds2

About 4-(5,7-dimethyl-2-oxo-4-phenylchromen-6-yl)benzonitrile

4-(5,7-dimethyl-2-oxo-4-phenylchromen-6-yl)benzonitrile (PubChem CID 6540226) has the molecular formula C24H17NO2 and a molecular weight of 351.41 g/mol. Its IUPAC name is 4-(5,7-dimethyl-2-oxo-4-phenylchromen-6-yl)benzonitrile.

Molecular Properties

Compound Name4-(5,7-dimethyl-2-oxo-4-phenylchromen-6-yl)benzonitrile
PubChem CID6540226
Molecular FormulaC24H17NO2
Molecular Weight351.41 g/mol
Exact Mass351.13
IUPAC Name4-(5,7-dimethyl-2-oxo-4-phenylchromen-6-yl)benzonitrile
SMILESCc1cc2oc(=O)cc(-c3ccccc3)c2c(C)c1-c1ccc(C#N)cc1
InChIInChI=1S/C24H17NO2/c1-15-12-21-24(16(2)23(15)19-10-8-17(14-25)9-11-19)20(13-22(26)27-21)18-6-4-3-5-7-18/h3-13H,1-2H3
InChIKeyXWSGSLRGEVICRZ-UHFFFAOYSA-N
XLogP5.62
TPSA54.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.41
LogP ≤ 55.62
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 4-(5,7-dimethyl-2-oxo-4-phenylchromen-6-yl)benzonitrile?
The IUPAC name of 4-(5,7-dimethyl-2-oxo-4-phenylchromen-6-yl)benzonitrile (CID 6540226) is 4-(5,7-dimethyl-2-oxo-4-phenylchromen-6-yl)benzonitrile.
What is the SMILES notation for 4-(5,7-dimethyl-2-oxo-4-phenylchromen-6-yl)benzonitrile?
The canonical SMILES for 4-(5,7-dimethyl-2-oxo-4-phenylchromen-6-yl)benzonitrile is Cc1cc2oc(=O)cc(-c3ccccc3)c2c(C)c1-c1ccc(C#N)cc1.
What is the InChIKey of 4-(5,7-dimethyl-2-oxo-4-phenylchromen-6-yl)benzonitrile?
The InChIKey is XWSGSLRGEVICRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17NO2/c1-15-12-21-24(16(2)23(15)19-10-8-17(14-25)9-11-19)20(13-22(26)27-21)18-6-4-3-5-7-18/h3-13H,1-2H3.
What are the key properties of 4-(5,7-dimethyl-2-oxo-4-phenylchromen-6-yl)benzonitrile?
4-(5,7-dimethyl-2-oxo-4-phenylchromen-6-yl)benzonitrile has a molecular weight of 351.41 g/mol, XLogP of 5.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,7-dimethyl-2-oxo-4-phenylchromen-6-yl)benzonitrile is sourced from PubChem (CID 6540226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).