3-(4-hydroxyphenyl)-2-(4-methylphenyl)-4-(trifluoromethyl)-2,3-dihydrochromene-4,6-diol

C23H19F3O4 — CID 123370824

IUPAC3-(4-hydroxyphenyl)-2-(4-methylphenyl)-4-(trifluoromethyl)-2,3-dihydrochromene-4,6-diol
SMILESCc1ccc(C2Oc3ccc(O)cc3C(O)(C(F)(F)F)C2c2ccc(O)cc2)cc1
InChIInChI=1S/C23H19F3O4/c1-13-2-4-15(5-3-13)21-20(14-6-8-16(27)9-7-14)22(29,23(24,25)26)18-12-17(28)10-11-19(18)30-21/h2-12,20-21,27-29H,1H3
InChIKeyQSMCYHWVLLUFJY-UHFFFAOYSA-N
MW416.40 g/mol
LogP5.07
Rot. Bonds2

About 3-(4-hydroxyphenyl)-2-(4-methylphenyl)-4-(trifluoromethyl)-2,3-dihydrochromene-4,6-diol

3-(4-hydroxyphenyl)-2-(4-methylphenyl)-4-(trifluoromethyl)-2,3-dihydrochromene-4,6-diol (PubChem CID 123370824) has the molecular formula C23H19F3O4 and a molecular weight of 416.40 g/mol. Its IUPAC name is 3-(4-hydroxyphenyl)-2-(4-methylphenyl)-4-(trifluoromethyl)-2,3-dihydrochromene-4,6-diol.

Molecular Properties

Compound Name3-(4-hydroxyphenyl)-2-(4-methylphenyl)-4-(trifluoromethyl)-2,3-dihydrochromene-4,6-diol
PubChem CID123370824
Molecular FormulaC23H19F3O4
Molecular Weight416.40 g/mol
Exact Mass416.12
IUPAC Name3-(4-hydroxyphenyl)-2-(4-methylphenyl)-4-(trifluoromethyl)-2,3-dihydrochromene-4,6-diol
SMILESCc1ccc(C2Oc3ccc(O)cc3C(O)(C(F)(F)F)C2c2ccc(O)cc2)cc1
InChIInChI=1S/C23H19F3O4/c1-13-2-4-15(5-3-13)21-20(14-6-8-16(27)9-7-14)22(29,23(24,25)26)18-12-17(28)10-11-19(18)30-21/h2-12,20-21,27-29H,1H3
InChIKeyQSMCYHWVLLUFJY-UHFFFAOYSA-N
XLogP5.07
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.40
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxyphenyl)-2-(4-methylphenyl)-4-(trifluoromethyl)-2,3-dihydrochromene-4,6-diol?
The IUPAC name of 3-(4-hydroxyphenyl)-2-(4-methylphenyl)-4-(trifluoromethyl)-2,3-dihydrochromene-4,6-diol (CID 123370824) is 3-(4-hydroxyphenyl)-2-(4-methylphenyl)-4-(trifluoromethyl)-2,3-dihydrochromene-4,6-diol.
What is the SMILES notation for 3-(4-hydroxyphenyl)-2-(4-methylphenyl)-4-(trifluoromethyl)-2,3-dihydrochromene-4,6-diol?
The canonical SMILES for 3-(4-hydroxyphenyl)-2-(4-methylphenyl)-4-(trifluoromethyl)-2,3-dihydrochromene-4,6-diol is Cc1ccc(C2Oc3ccc(O)cc3C(O)(C(F)(F)F)C2c2ccc(O)cc2)cc1.
What is the InChIKey of 3-(4-hydroxyphenyl)-2-(4-methylphenyl)-4-(trifluoromethyl)-2,3-dihydrochromene-4,6-diol?
The InChIKey is QSMCYHWVLLUFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3O4/c1-13-2-4-15(5-3-13)21-20(14-6-8-16(27)9-7-14)22(29,23(24,25)26)18-12-17(28)10-11-19(18)30-21/h2-12,20-21,27-29H,1H3.
What are the key properties of 3-(4-hydroxyphenyl)-2-(4-methylphenyl)-4-(trifluoromethyl)-2,3-dihydrochromene-4,6-diol?
3-(4-hydroxyphenyl)-2-(4-methylphenyl)-4-(trifluoromethyl)-2,3-dihydrochromene-4,6-diol has a molecular weight of 416.40 g/mol, XLogP of 5.07, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxyphenyl)-2-(4-methylphenyl)-4-(trifluoromethyl)-2,3-dihydrochromene-4,6-diol is sourced from PubChem (CID 123370824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).