5,7-dimethyl-4-phenyl-6-[4-(trifluoromethyl)phenyl]chromen-2-one

C24H17F3O2 — CID 6540172

IUPAC5,7-dimethyl-4-phenyl-6-[4-(trifluoromethyl)phenyl]chromen-2-one
SMILESCc1cc2oc(=O)cc(-c3ccccc3)c2c(C)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H17F3O2/c1-14-12-20-23(19(13-21(28)29-20)16-6-4-3-5-7-16)15(2)22(14)17-8-10-18(11-9-17)24(25,26)27/h3-13H,1-2H3
InChIKeyPMSBBKZIDYRWKD-UHFFFAOYSA-N
MW394.39 g/mol
LogP6.76
Rot. Bonds2

About 5,7-dimethyl-4-phenyl-6-[4-(trifluoromethyl)phenyl]chromen-2-one

5,7-dimethyl-4-phenyl-6-[4-(trifluoromethyl)phenyl]chromen-2-one (PubChem CID 6540172) has the molecular formula C24H17F3O2 and a molecular weight of 394.39 g/mol. Its IUPAC name is 5,7-dimethyl-4-phenyl-6-[4-(trifluoromethyl)phenyl]chromen-2-one.

Molecular Properties

Compound Name5,7-dimethyl-4-phenyl-6-[4-(trifluoromethyl)phenyl]chromen-2-one
PubChem CID6540172
Molecular FormulaC24H17F3O2
Molecular Weight394.39 g/mol
Exact Mass394.12
IUPAC Name5,7-dimethyl-4-phenyl-6-[4-(trifluoromethyl)phenyl]chromen-2-one
SMILESCc1cc2oc(=O)cc(-c3ccccc3)c2c(C)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H17F3O2/c1-14-12-20-23(19(13-21(28)29-20)16-6-4-3-5-7-16)15(2)22(14)17-8-10-18(11-9-17)24(25,26)27/h3-13H,1-2H3
InChIKeyPMSBBKZIDYRWKD-UHFFFAOYSA-N
XLogP6.76
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.39
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[4-(trifluoromethyl)phenyl]chromen-2-one?
The IUPAC name of 5,7-dimethyl-4-phenyl-6-[4-(trifluoromethyl)phenyl]chromen-2-one (CID 6540172) is 5,7-dimethyl-4-phenyl-6-[4-(trifluoromethyl)phenyl]chromen-2-one.
What is the SMILES notation for 5,7-dimethyl-4-phenyl-6-[4-(trifluoromethyl)phenyl]chromen-2-one?
The canonical SMILES for 5,7-dimethyl-4-phenyl-6-[4-(trifluoromethyl)phenyl]chromen-2-one is Cc1cc2oc(=O)cc(-c3ccccc3)c2c(C)c1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5,7-dimethyl-4-phenyl-6-[4-(trifluoromethyl)phenyl]chromen-2-one?
The InChIKey is PMSBBKZIDYRWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3O2/c1-14-12-20-23(19(13-21(28)29-20)16-6-4-3-5-7-16)15(2)22(14)17-8-10-18(11-9-17)24(25,26)27/h3-13H,1-2H3.
What are the key properties of 5,7-dimethyl-4-phenyl-6-[4-(trifluoromethyl)phenyl]chromen-2-one?
5,7-dimethyl-4-phenyl-6-[4-(trifluoromethyl)phenyl]chromen-2-one has a molecular weight of 394.39 g/mol, XLogP of 6.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-4-phenyl-6-[4-(trifluoromethyl)phenyl]chromen-2-one is sourced from PubChem (CID 6540172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).