(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methoxy]-2,3-dihydrochromen-4-one

C27H22F3N3O6 — CID 162657520

IUPAC(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methoxy]-2,3-dihydrochromen-4-one
SMILESCOc1ccc([C@@H]2CC(=O)c3c(O)cc(OCc4cn(Cc5ccccc5C(F)(F)F)nn4)cc3O2)cc1O
InChIInChI=1S/C27H22F3N3O6/c1-37-23-7-6-15(8-20(23)34)24-11-22(36)26-21(35)9-18(10-25(26)39-24)38-14-17-13-33(32-31-17)12-16-4-2-3-5-19(16)27(28,29)30/h2-10,13,24,34-35H,11-12,14H2,1H3/t24-/m0/s1
InChIKeyNPUXTZKKHSSFST-DEOSSOPVSA-N
MW541.48 g/mol
LogP5.05
Rot. Bonds7

About (2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methoxy]-2,3-dihydrochromen-4-one

(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methoxy]-2,3-dihydrochromen-4-one (PubChem CID 162657520) has the molecular formula C27H22F3N3O6 and a molecular weight of 541.48 g/mol. Its IUPAC name is (2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methoxy]-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methoxy]-2,3-dihydrochromen-4-one
PubChem CID162657520
Molecular FormulaC27H22F3N3O6
Molecular Weight541.48 g/mol
Exact Mass541.15
IUPAC Name(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methoxy]-2,3-dihydrochromen-4-one
SMILESCOc1ccc([C@@H]2CC(=O)c3c(O)cc(OCc4cn(Cc5ccccc5C(F)(F)F)nn4)cc3O2)cc1O
InChIInChI=1S/C27H22F3N3O6/c1-37-23-7-6-15(8-20(23)34)24-11-22(36)26-21(35)9-18(10-25(26)39-24)38-14-17-13-33(32-31-17)12-16-4-2-3-5-19(16)27(28,29)30/h2-10,13,24,34-35H,11-12,14H2,1H3/t24-/m0/s1
InChIKeyNPUXTZKKHSSFST-DEOSSOPVSA-N
XLogP5.05
TPSA115.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.48
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

(2S)-7-[(1-benzyltriazol-4-yl)methoxy]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 162656646
2-[[4-[[(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxymethyl]triazol-1-yl]methyl]benzonitrile
CID 162655319
3-[[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]propane-1-sulfonate
CID 140666566
2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydrochromen-4-one;7-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one;7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one;5-hydroxy-7-methoxy-2-phenyl-2,3-dihydrochromen-4-one;7-hydroxy-5-methoxy-2-phenyl-2,3-dihydrochromen-4-one;7-hydroxy-2-phenyl-2,3-dihydrochromen-4-one
CID 162207047
5-hydroxy-7-phenylmethoxy-2-(4-phenylmethoxyphenyl)-2,3-dihydrochromen-4-one
CID 54587409
5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one;5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one;bis(5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methyl-2,3-dihydrochromen-4-one);bis(5-hydroxy-2-(4-hydroxyphenyl)-7-methyl-2,3-dihydrochromen-4-one)
CID 161273005
(2R)-2-(3-hydroxy-4-methoxyphenyl)-4-(1-phenylethylimino)-7-phenylmethoxy-2,3-dihydrochromen-5-ol
CID 171379420
(2S)-5-hydroxy-7-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 166662191
(2R)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 163088179
2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,3-dihydrochromen-4-one
CID 91697009
(2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6-methoxy-2,3-dihydrochromen-4-one
CID 56850105
3,4,5-trihydroxy-6-[[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxane-2-carboxylic acid
CID 74430295

Frequently Asked Questions

What is the IUPAC name of (2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methoxy]-2,3-dihydrochromen-4-one?
The IUPAC name of (2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methoxy]-2,3-dihydrochromen-4-one (CID 162657520) is (2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methoxy]-2,3-dihydrochromen-4-one.
What is the SMILES notation for (2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methoxy]-2,3-dihydrochromen-4-one?
The canonical SMILES for (2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methoxy]-2,3-dihydrochromen-4-one is COc1ccc([C@@H]2CC(=O)c3c(O)cc(OCc4cn(Cc5ccccc5C(F)(F)F)nn4)cc3O2)cc1O.
What is the InChIKey of (2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methoxy]-2,3-dihydrochromen-4-one?
The InChIKey is NPUXTZKKHSSFST-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H22F3N3O6/c1-37-23-7-6-15(8-20(23)34)24-11-22(36)26-21(35)9-18(10-25(26)39-24)38-14-17-13-33(32-31-17)12-16-4-2-3-5-19(16)27(28,29)30/h2-10,13,24,34-35H,11-12,14H2,1H3/t24-/m0/s1.
What are the key properties of (2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methoxy]-2,3-dihydrochromen-4-one?
(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methoxy]-2,3-dihydrochromen-4-one has a molecular weight of 541.48 g/mol, XLogP of 5.05, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methoxy]-2,3-dihydrochromen-4-one is sourced from PubChem (CID 162657520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).