3,6,7-trihydroxy-2-[4-(trifluoromethyl)phenyl]chromen-4-one

C16H9F3O5 — CID 168891087

IUPAC3,6,7-trihydroxy-2-[4-(trifluoromethyl)phenyl]chromen-4-one
SMILESO=c1c(O)c(-c2ccc(C(F)(F)F)cc2)oc2cc(O)c(O)cc12
InChIInChI=1S/C16H9F3O5/c17-16(18,19)8-3-1-7(2-4-8)15-14(23)13(22)9-5-10(20)11(21)6-12(9)24-15/h1-6,20-21,23H
InChIKeyGPLJHJPOEQRAQU-UHFFFAOYSA-N
MW338.24 g/mol
LogP3.60
Rot. Bonds1

About 3,6,7-trihydroxy-2-[4-(trifluoromethyl)phenyl]chromen-4-one

3,6,7-trihydroxy-2-[4-(trifluoromethyl)phenyl]chromen-4-one (PubChem CID 168891087) has the molecular formula C16H9F3O5 and a molecular weight of 338.24 g/mol. Its IUPAC name is 3,6,7-trihydroxy-2-[4-(trifluoromethyl)phenyl]chromen-4-one.

Molecular Properties

Compound Name3,6,7-trihydroxy-2-[4-(trifluoromethyl)phenyl]chromen-4-one
PubChem CID168891087
Molecular FormulaC16H9F3O5
Molecular Weight338.24 g/mol
Exact Mass338.04
IUPAC Name3,6,7-trihydroxy-2-[4-(trifluoromethyl)phenyl]chromen-4-one
SMILESO=c1c(O)c(-c2ccc(C(F)(F)F)cc2)oc2cc(O)c(O)cc12
InChIInChI=1S/C16H9F3O5/c17-16(18,19)8-3-1-7(2-4-8)15-14(23)13(22)9-5-10(20)11(21)6-12(9)24-15/h1-6,20-21,23H
InChIKeyGPLJHJPOEQRAQU-UHFFFAOYSA-N
XLogP3.60
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.24
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,6,7-trihydroxy-2-[4-(trifluoromethyl)phenyl]chromen-4-one?
The IUPAC name of 3,6,7-trihydroxy-2-[4-(trifluoromethyl)phenyl]chromen-4-one (CID 168891087) is 3,6,7-trihydroxy-2-[4-(trifluoromethyl)phenyl]chromen-4-one.
What is the SMILES notation for 3,6,7-trihydroxy-2-[4-(trifluoromethyl)phenyl]chromen-4-one?
The canonical SMILES for 3,6,7-trihydroxy-2-[4-(trifluoromethyl)phenyl]chromen-4-one is O=c1c(O)c(-c2ccc(C(F)(F)F)cc2)oc2cc(O)c(O)cc12.
What is the InChIKey of 3,6,7-trihydroxy-2-[4-(trifluoromethyl)phenyl]chromen-4-one?
The InChIKey is GPLJHJPOEQRAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F3O5/c17-16(18,19)8-3-1-7(2-4-8)15-14(23)13(22)9-5-10(20)11(21)6-12(9)24-15/h1-6,20-21,23H.
What are the key properties of 3,6,7-trihydroxy-2-[4-(trifluoromethyl)phenyl]chromen-4-one?
3,6,7-trihydroxy-2-[4-(trifluoromethyl)phenyl]chromen-4-one has a molecular weight of 338.24 g/mol, XLogP of 3.60, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,7-trihydroxy-2-[4-(trifluoromethyl)phenyl]chromen-4-one is sourced from PubChem (CID 168891087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).