(2S)-7-[(1-benzyltriazol-4-yl)methoxy]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one

C26H23N3O6 — CID 162656646

IUPAC(2S)-7-[(1-benzyltriazol-4-yl)methoxy]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one
SMILESCOc1ccc([C@@H]2CC(=O)c3c(O)cc(OCc4cn(Cc5ccccc5)nn4)cc3O2)cc1O
InChIInChI=1S/C26H23N3O6/c1-33-23-8-7-17(9-20(23)30)24-12-22(32)26-21(31)10-19(11-25(26)35-24)34-15-18-14-29(28-27-18)13-16-5-3-2-4-6-16/h2-11,14,24,30-31H,12-13,15H2,1H3/t24-/m0/s1
InChIKeyYMBPBDWOYQTWAA-DEOSSOPVSA-N
MW473.49 g/mol
LogP4.03
Rot. Bonds7

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

(2S)-7-[(1-benzyltriazol-4-yl)methoxy]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one (PubChem CID 162656646) has the molecular formula C26H23N3O6 and a molecular weight of 473.49 g/mol. Its IUPAC name is (2S)-7-[(1-benzyltriazol-4-yl)methoxy]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(2S)-7-[(1-benzyltriazol-4-yl)methoxy]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one
PubChem CID162656646
Molecular FormulaC26H23N3O6
Molecular Weight473.49 g/mol
Exact Mass473.16
IUPAC Name(2S)-7-[(1-benzyltriazol-4-yl)methoxy]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one
SMILESCOc1ccc([C@@H]2CC(=O)c3c(O)cc(OCc4cn(Cc5ccccc5)nn4)cc3O2)cc1O
InChIInChI=1S/C26H23N3O6/c1-33-23-8-7-17(9-20(23)30)24-12-22(32)26-21(31)10-19(11-25(26)35-24)34-15-18-14-29(28-27-18)13-16-5-3-2-4-6-16/h2-11,14,24,30-31H,12-13,15H2,1H3/t24-/m0/s1
InChIKeyYMBPBDWOYQTWAA-DEOSSOPVSA-N
XLogP4.03
TPSA115.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.49
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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
(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
5-hydroxy-7-phenylmethoxy-2-(4-phenylmethoxyphenyl)-2,3-dihydrochromen-4-one
CID 54587409
(2R)-2-(3-hydroxy-4-methoxyphenyl)-4-(1-phenylethylimino)-7-phenylmethoxy-2,3-dihydrochromen-5-ol
CID 171379420
3-[[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]propane-1-sulfonate
CID 140666566
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
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
(2S)-2-[4-[3-[(1-benzylpiperidin-4-yl)amino]-2-hydroxypropoxy]phenyl]-5-hydroxy-7-methoxy-2,3-dihydrochromen-4-one
CID 171345974
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
[4-[(1-benzyltriazol-4-yl)methoxy]-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methanol
CID 102140865
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-7-[(1-benzyltriazol-4-yl)methoxy]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one?
The IUPAC name of (2S)-7-[(1-benzyltriazol-4-yl)methoxy]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one (CID 162656646) is (2S)-7-[(1-benzyltriazol-4-yl)methoxy]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one.
What is the SMILES notation for (2S)-7-[(1-benzyltriazol-4-yl)methoxy]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one?
The canonical SMILES for (2S)-7-[(1-benzyltriazol-4-yl)methoxy]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one is COc1ccc([C@@H]2CC(=O)c3c(O)cc(OCc4cn(Cc5ccccc5)nn4)cc3O2)cc1O.
What is the InChIKey of (2S)-7-[(1-benzyltriazol-4-yl)methoxy]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one?
The InChIKey is YMBPBDWOYQTWAA-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H23N3O6/c1-33-23-8-7-17(9-20(23)30)24-12-22(32)26-21(31)10-19(11-25(26)35-24)34-15-18-14-29(28-27-18)13-16-5-3-2-4-6-16/h2-11,14,24,30-31H,12-13,15H2,1H3/t24-/m0/s1.
What are the key properties of (2S)-7-[(1-benzyltriazol-4-yl)methoxy]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one?
(2S)-7-[(1-benzyltriazol-4-yl)methoxy]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one has a molecular weight of 473.49 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-7-[(1-benzyltriazol-4-yl)methoxy]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 162656646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).