3-[4-ethyl-2-(trifluoromethoxy)phenyl]-7-hydroxychromen-2-one

C18H13F3O4 — CID 138735929

IUPAC3-[4-ethyl-2-(trifluoromethoxy)phenyl]-7-hydroxychromen-2-one
SMILESCCc1ccc(-c2cc3ccc(O)cc3oc2=O)c(OC(F)(F)F)c1
InChIInChI=1S/C18H13F3O4/c1-2-10-3-6-13(16(7-10)25-18(19,20)21)14-8-11-4-5-12(22)9-15(11)24-17(14)23/h3-9,22H,2H2,1H3
InChIKeyAYYCWHFSPCSBMG-UHFFFAOYSA-N
MW350.29 g/mol
LogP4.63
Rot. Bonds3

About 3-[4-ethyl-2-(trifluoromethoxy)phenyl]-7-hydroxychromen-2-one

3-[4-ethyl-2-(trifluoromethoxy)phenyl]-7-hydroxychromen-2-one (PubChem CID 138735929) has the molecular formula C18H13F3O4 and a molecular weight of 350.29 g/mol. Its IUPAC name is 3-[4-ethyl-2-(trifluoromethoxy)phenyl]-7-hydroxychromen-2-one.

Molecular Properties

Compound Name3-[4-ethyl-2-(trifluoromethoxy)phenyl]-7-hydroxychromen-2-one
PubChem CID138735929
Molecular FormulaC18H13F3O4
Molecular Weight350.29 g/mol
Exact Mass350.08
IUPAC Name3-[4-ethyl-2-(trifluoromethoxy)phenyl]-7-hydroxychromen-2-one
SMILESCCc1ccc(-c2cc3ccc(O)cc3oc2=O)c(OC(F)(F)F)c1
InChIInChI=1S/C18H13F3O4/c1-2-10-3-6-13(16(7-10)25-18(19,20)21)14-8-11-4-5-12(22)9-15(11)24-17(14)23/h3-9,22H,2H2,1H3
InChIKeyAYYCWHFSPCSBMG-UHFFFAOYSA-N
XLogP4.63
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.29
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

3-(2,4-diethylphenyl)-7-hydroxychromen-2-one
CID 126606459
7-hydroxy-3-(2-methoxy-4-pentylphenyl)chromen-2-one
CID 146412159
4-[4-hydroxy-2-(trifluoromethoxy)phenyl]-3-(trifluoromethoxy)phenol
CID 139790493
7-hydroxy-3-(3-hydroxy-2,4-dimethoxyphenyl)chromen-2-one
CID 71722134
3-[4-chloro-2-(trifluoromethyl)phenyl]-7-hydroxychromen-2-one
CID 148520275
7-[5-hydroxy-2,4,4,6,6,8-hexamethyl-8-[3-[4-methyl-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxynonan-2-yl]oxy-3-[4-methyl-2-(trifluoromethoxy)phenyl]chromen-2-one
CID 155236244
[3,3,4,4,5,5,6,6-octafluoro-8-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]oxyoctyl] prop-2-enoate
CID 153306097
[4,4,4-trifluoro-2-[[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylmethyl]butyl] 2-methylpropanoate
CID 148851857
[3,3,4,4,5,5,6,6-octafluoro-8-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]oxyoctyl] 2-methylprop-2-enoate
CID 153306075
2-[5-pentyl-3-(trifluoromethoxy)thiophen-2-yl]-1-benzofuran-6-ol
CID 166777136
7-(3,4-difluoro-6-triethoxysilylhexoxy)-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-2-one
CID 153305956
3-[4-hydroxy-2-(trifluoromethyl)phenyl]-7-methylchromen-2-one;propan-2-one
CID 145263250

Frequently Asked Questions

What is the IUPAC name of 3-[4-ethyl-2-(trifluoromethoxy)phenyl]-7-hydroxychromen-2-one?
The IUPAC name of 3-[4-ethyl-2-(trifluoromethoxy)phenyl]-7-hydroxychromen-2-one (CID 138735929) is 3-[4-ethyl-2-(trifluoromethoxy)phenyl]-7-hydroxychromen-2-one.
What is the SMILES notation for 3-[4-ethyl-2-(trifluoromethoxy)phenyl]-7-hydroxychromen-2-one?
The canonical SMILES for 3-[4-ethyl-2-(trifluoromethoxy)phenyl]-7-hydroxychromen-2-one is CCc1ccc(-c2cc3ccc(O)cc3oc2=O)c(OC(F)(F)F)c1.
What is the InChIKey of 3-[4-ethyl-2-(trifluoromethoxy)phenyl]-7-hydroxychromen-2-one?
The InChIKey is AYYCWHFSPCSBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3O4/c1-2-10-3-6-13(16(7-10)25-18(19,20)21)14-8-11-4-5-12(22)9-15(11)24-17(14)23/h3-9,22H,2H2,1H3.
What are the key properties of 3-[4-ethyl-2-(trifluoromethoxy)phenyl]-7-hydroxychromen-2-one?
3-[4-ethyl-2-(trifluoromethoxy)phenyl]-7-hydroxychromen-2-one has a molecular weight of 350.29 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-ethyl-2-(trifluoromethoxy)phenyl]-7-hydroxychromen-2-one is sourced from PubChem (CID 138735929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).