4-hydroxy-3,5-dimethyl-6-[5-[[2-(trifluoromethyl)phenyl]methoxy]-1-benzofuran-2-yl]pyran-2-one

C23H17F3O5 — CID 54727870

IUPAC4-hydroxy-3,5-dimethyl-6-[5-[[2-(trifluoromethyl)phenyl]methoxy]-1-benzofuran-2-yl]pyran-2-one
SMILESCc1c(-c2cc3cc(OCc4ccccc4C(F)(F)F)ccc3o2)oc(=O)c(C)c1O
InChIInChI=1S/C23H17F3O5/c1-12-20(27)13(2)22(28)31-21(12)19-10-15-9-16(7-8-18(15)30-19)29-11-14-5-3-4-6-17(14)23(24,25)26/h3-10,27H,11H2,1-2H3
InChIKeyADXJXPRHVLIIRN-UHFFFAOYSA-N
MW430.38 g/mol
LogP5.97
Rot. Bonds4

About 4-hydroxy-3,5-dimethyl-6-[5-[[2-(trifluoromethyl)phenyl]methoxy]-1-benzofuran-2-yl]pyran-2-one

4-hydroxy-3,5-dimethyl-6-[5-[[2-(trifluoromethyl)phenyl]methoxy]-1-benzofuran-2-yl]pyran-2-one (PubChem CID 54727870) has the molecular formula C23H17F3O5 and a molecular weight of 430.38 g/mol. Its IUPAC name is 4-hydroxy-3,5-dimethyl-6-[5-[[2-(trifluoromethyl)phenyl]methoxy]-1-benzofuran-2-yl]pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-3,5-dimethyl-6-[5-[[2-(trifluoromethyl)phenyl]methoxy]-1-benzofuran-2-yl]pyran-2-one
PubChem CID54727870
Molecular FormulaC23H17F3O5
Molecular Weight430.38 g/mol
Exact Mass430.10
IUPAC Name4-hydroxy-3,5-dimethyl-6-[5-[[2-(trifluoromethyl)phenyl]methoxy]-1-benzofuran-2-yl]pyran-2-one
SMILESCc1c(-c2cc3cc(OCc4ccccc4C(F)(F)F)ccc3o2)oc(=O)c(C)c1O
InChIInChI=1S/C23H17F3O5/c1-12-20(27)13(2)22(28)31-21(12)19-10-15-9-16(7-8-18(15)30-19)29-11-14-5-3-4-6-17(14)23(24,25)26/h3-10,27H,11H2,1-2H3
InChIKeyADXJXPRHVLIIRN-UHFFFAOYSA-N
XLogP5.97
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.38
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-[5-[(3,5-dimethylphenyl)methoxy]-1-benzofuran-2-yl]-4-hydroxy-3,5-dimethylpyran-2-one
CID 54732123
6-[5-[(3-aminophenyl)methoxy]-1-benzofuran-2-yl]-4-hydroxy-3,5-dimethylpyran-2-one
CID 54728228
6-[5-(2-cyclohexylethoxy)-1-benzofuran-2-yl]-4-hydroxy-3,5-dimethylpyran-2-one
CID 54736746
tert-butyl N-[3-[[2-(4-hydroxy-3,5-dimethyl-6-oxopyran-2-yl)-1-benzofuran-5-yl]oxymethyl]phenyl]carbamate
CID 54733738
4-hydroxy-6-[6-[(3-methoxyphenyl)methoxy]-1-benzofuran-2-yl]-3,5-dimethylpyran-2-one
CID 54728020
6-[6-(2-cyclohexylethoxy)-1-benzofuran-2-yl]-4-hydroxy-3,5-dimethylpyran-2-one
CID 54733152
6-[6-(3-cyclohexylpropoxy)-1-benzofuran-2-yl]-4-hydroxy-3,5-dimethylpyran-2-one
CID 54729589
4-hydroxy-3,5-dimethyl-6-[6-(2-morpholin-4-ylethoxy)-1-benzofuran-2-yl]pyran-2-one
CID 54738935
4-[[2-(trifluoromethyl)phenyl]methoxy]benzene-1,2-diamine
CID 69306733
1-[[2-(4-hydroxy-3,5-dimethyl-6-oxopyran-2-yl)-1-benzofuran-5-yl]methyl]imidazolidin-2-one
CID 54736082
[3,5-dimethyl-2-[5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methoxy]-1-benzofuran-2-yl]-6-oxopyran-4-yl] acetate
CID 18505769
7-[(2-fluorophenyl)methoxy]-3,4-dimethylchromen-2-one
CID 744840

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3,5-dimethyl-6-[5-[[2-(trifluoromethyl)phenyl]methoxy]-1-benzofuran-2-yl]pyran-2-one?
The IUPAC name of 4-hydroxy-3,5-dimethyl-6-[5-[[2-(trifluoromethyl)phenyl]methoxy]-1-benzofuran-2-yl]pyran-2-one (CID 54727870) is 4-hydroxy-3,5-dimethyl-6-[5-[[2-(trifluoromethyl)phenyl]methoxy]-1-benzofuran-2-yl]pyran-2-one.
What is the SMILES notation for 4-hydroxy-3,5-dimethyl-6-[5-[[2-(trifluoromethyl)phenyl]methoxy]-1-benzofuran-2-yl]pyran-2-one?
The canonical SMILES for 4-hydroxy-3,5-dimethyl-6-[5-[[2-(trifluoromethyl)phenyl]methoxy]-1-benzofuran-2-yl]pyran-2-one is Cc1c(-c2cc3cc(OCc4ccccc4C(F)(F)F)ccc3o2)oc(=O)c(C)c1O.
What is the InChIKey of 4-hydroxy-3,5-dimethyl-6-[5-[[2-(trifluoromethyl)phenyl]methoxy]-1-benzofuran-2-yl]pyran-2-one?
The InChIKey is ADXJXPRHVLIIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3O5/c1-12-20(27)13(2)22(28)31-21(12)19-10-15-9-16(7-8-18(15)30-19)29-11-14-5-3-4-6-17(14)23(24,25)26/h3-10,27H,11H2,1-2H3.
What are the key properties of 4-hydroxy-3,5-dimethyl-6-[5-[[2-(trifluoromethyl)phenyl]methoxy]-1-benzofuran-2-yl]pyran-2-one?
4-hydroxy-3,5-dimethyl-6-[5-[[2-(trifluoromethyl)phenyl]methoxy]-1-benzofuran-2-yl]pyran-2-one has a molecular weight of 430.38 g/mol, XLogP of 5.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3,5-dimethyl-6-[5-[[2-(trifluoromethyl)phenyl]methoxy]-1-benzofuran-2-yl]pyran-2-one is sourced from PubChem (CID 54727870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).