4-(trifluoromethyl)-7-[[4-(trifluoromethyl)phenyl]methoxy]chromen-2-one

C18H10F6O3 — CID 155663342

IUPAC4-(trifluoromethyl)-7-[[4-(trifluoromethyl)phenyl]methoxy]chromen-2-one
SMILESO=c1cc(C(F)(F)F)c2ccc(OCc3ccc(C(F)(F)F)cc3)cc2o1
InChIInChI=1S/C18H10F6O3/c19-17(20,21)11-3-1-10(2-4-11)9-26-12-5-6-13-14(18(22,23)24)8-16(25)27-15(13)7-12/h1-8H,9H2
InChIKeyCNWJCLBOTLNDCS-UHFFFAOYSA-N
MW388.26 g/mol
LogP5.41
Rot. Bonds3

About 4-(trifluoromethyl)-7-[[4-(trifluoromethyl)phenyl]methoxy]chromen-2-one

4-(trifluoromethyl)-7-[[4-(trifluoromethyl)phenyl]methoxy]chromen-2-one (PubChem CID 155663342) has the molecular formula C18H10F6O3 and a molecular weight of 388.26 g/mol. Its IUPAC name is 4-(trifluoromethyl)-7-[[4-(trifluoromethyl)phenyl]methoxy]chromen-2-one.

Molecular Properties

Compound Name4-(trifluoromethyl)-7-[[4-(trifluoromethyl)phenyl]methoxy]chromen-2-one
PubChem CID155663342
Molecular FormulaC18H10F6O3
Molecular Weight388.26 g/mol
Exact Mass388.05
IUPAC Name4-(trifluoromethyl)-7-[[4-(trifluoromethyl)phenyl]methoxy]chromen-2-one
SMILESO=c1cc(C(F)(F)F)c2ccc(OCc3ccc(C(F)(F)F)cc3)cc2o1
InChIInChI=1S/C18H10F6O3/c19-17(20,21)11-3-1-10(2-4-11)9-26-12-5-6-13-14(18(22,23)24)8-16(25)27-15(13)7-12/h1-8H,9H2
InChIKeyCNWJCLBOTLNDCS-UHFFFAOYSA-N
XLogP5.41
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.26
LogP ≤ 55.41
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-(trifluoromethyl)-7-[[4-(trifluoromethyl)phenyl]methoxy]chromen-2-one?
The IUPAC name of 4-(trifluoromethyl)-7-[[4-(trifluoromethyl)phenyl]methoxy]chromen-2-one (CID 155663342) is 4-(trifluoromethyl)-7-[[4-(trifluoromethyl)phenyl]methoxy]chromen-2-one.
What is the SMILES notation for 4-(trifluoromethyl)-7-[[4-(trifluoromethyl)phenyl]methoxy]chromen-2-one?
The canonical SMILES for 4-(trifluoromethyl)-7-[[4-(trifluoromethyl)phenyl]methoxy]chromen-2-one is O=c1cc(C(F)(F)F)c2ccc(OCc3ccc(C(F)(F)F)cc3)cc2o1.
What is the InChIKey of 4-(trifluoromethyl)-7-[[4-(trifluoromethyl)phenyl]methoxy]chromen-2-one?
The InChIKey is CNWJCLBOTLNDCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F6O3/c19-17(20,21)11-3-1-10(2-4-11)9-26-12-5-6-13-14(18(22,23)24)8-16(25)27-15(13)7-12/h1-8H,9H2.
What are the key properties of 4-(trifluoromethyl)-7-[[4-(trifluoromethyl)phenyl]methoxy]chromen-2-one?
4-(trifluoromethyl)-7-[[4-(trifluoromethyl)phenyl]methoxy]chromen-2-one has a molecular weight of 388.26 g/mol, XLogP of 5.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethyl)-7-[[4-(trifluoromethyl)phenyl]methoxy]chromen-2-one is sourced from PubChem (CID 155663342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).