7-hydroxy-3-[4-(4-methylphenyl)phenoxy]-2-(trifluoromethyl)chromen-4-one

C23H15F3O4 — CID 7140127

IUPAC7-hydroxy-3-[4-(4-methylphenyl)phenoxy]-2-(trifluoromethyl)chromen-4-one
SMILESCc1ccc(-c2ccc(Oc3c(C(F)(F)F)oc4cc(O)ccc4c3=O)cc2)cc1
InChIInChI=1S/C23H15F3O4/c1-13-2-4-14(5-3-13)15-6-9-17(10-7-15)29-21-20(28)18-11-8-16(27)12-19(18)30-22(21)23(24,25)26/h2-12,27H,1H3
InChIKeySKCJAZRCINZAGG-UHFFFAOYSA-N
MW412.36 g/mol
LogP6.29
Rot. Bonds3

About 7-hydroxy-3-[4-(4-methylphenyl)phenoxy]-2-(trifluoromethyl)chromen-4-one

7-hydroxy-3-[4-(4-methylphenyl)phenoxy]-2-(trifluoromethyl)chromen-4-one (PubChem CID 7140127) has the molecular formula C23H15F3O4 and a molecular weight of 412.36 g/mol. Its IUPAC name is 7-hydroxy-3-[4-(4-methylphenyl)phenoxy]-2-(trifluoromethyl)chromen-4-one.

Molecular Properties

Compound Name7-hydroxy-3-[4-(4-methylphenyl)phenoxy]-2-(trifluoromethyl)chromen-4-one
PubChem CID7140127
Molecular FormulaC23H15F3O4
Molecular Weight412.36 g/mol
Exact Mass412.09
IUPAC Name7-hydroxy-3-[4-(4-methylphenyl)phenoxy]-2-(trifluoromethyl)chromen-4-one
SMILESCc1ccc(-c2ccc(Oc3c(C(F)(F)F)oc4cc(O)ccc4c3=O)cc2)cc1
InChIInChI=1S/C23H15F3O4/c1-13-2-4-14(5-3-13)15-6-9-17(10-7-15)29-21-20(28)18-11-8-16(27)12-19(18)30-22(21)23(24,25)26/h2-12,27H,1H3
InChIKeySKCJAZRCINZAGG-UHFFFAOYSA-N
XLogP6.29
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.36
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-3-[4-(4-methylphenyl)phenoxy]-2-(trifluoromethyl)chromen-4-one?
The IUPAC name of 7-hydroxy-3-[4-(4-methylphenyl)phenoxy]-2-(trifluoromethyl)chromen-4-one (CID 7140127) is 7-hydroxy-3-[4-(4-methylphenyl)phenoxy]-2-(trifluoromethyl)chromen-4-one.
What is the SMILES notation for 7-hydroxy-3-[4-(4-methylphenyl)phenoxy]-2-(trifluoromethyl)chromen-4-one?
The canonical SMILES for 7-hydroxy-3-[4-(4-methylphenyl)phenoxy]-2-(trifluoromethyl)chromen-4-one is Cc1ccc(-c2ccc(Oc3c(C(F)(F)F)oc4cc(O)ccc4c3=O)cc2)cc1.
What is the InChIKey of 7-hydroxy-3-[4-(4-methylphenyl)phenoxy]-2-(trifluoromethyl)chromen-4-one?
The InChIKey is SKCJAZRCINZAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F3O4/c1-13-2-4-14(5-3-13)15-6-9-17(10-7-15)29-21-20(28)18-11-8-16(27)12-19(18)30-22(21)23(24,25)26/h2-12,27H,1H3.
What are the key properties of 7-hydroxy-3-[4-(4-methylphenyl)phenoxy]-2-(trifluoromethyl)chromen-4-one?
7-hydroxy-3-[4-(4-methylphenyl)phenoxy]-2-(trifluoromethyl)chromen-4-one has a molecular weight of 412.36 g/mol, XLogP of 6.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-3-[4-(4-methylphenyl)phenoxy]-2-(trifluoromethyl)chromen-4-one is sourced from PubChem (CID 7140127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).