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

C26H22FN3O6 — CID 162659763

IUPAC(2S)-7-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methoxy]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one
SMILESCOc1ccc([C@@H]2CC(=O)c3c(O)cc(OCc4cn(Cc5ccccc5F)nn4)cc3O2)cc1O
InChIInChI=1S/C26H22FN3O6/c1-34-23-7-6-15(8-20(23)31)24-11-22(33)26-21(32)9-18(10-25(26)36-24)35-14-17-13-30(29-28-17)12-16-4-2-3-5-19(16)27/h2-10,13,24,31-32H,11-12,14H2,1H3/t24-/m0/s1
InChIKeyCUDLFCIHDYHSGY-DEOSSOPVSA-N
MW491.48 g/mol
LogP4.17
Rot. Bonds7

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

(2S)-7-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methoxy]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one (PubChem CID 162659763) has the molecular formula C26H22FN3O6 and a molecular weight of 491.48 g/mol. Its IUPAC name is (2S)-7-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methoxy]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(2S)-7-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methoxy]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one
PubChem CID162659763
Molecular FormulaC26H22FN3O6
Molecular Weight491.48 g/mol
Exact Mass491.15
IUPAC Name(2S)-7-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methoxy]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one
SMILESCOc1ccc([C@@H]2CC(=O)c3c(O)cc(OCc4cn(Cc5ccccc5F)nn4)cc3O2)cc1O
InChIInChI=1S/C26H22FN3O6/c1-34-23-7-6-15(8-20(23)31)24-11-22(33)26-21(32)9-18(10-25(26)36-24)35-14-17-13-30(29-28-17)12-16-4-2-3-5-19(16)27/h2-10,13,24,31-32H,11-12,14H2,1H3/t24-/m0/s1
InChIKeyCUDLFCIHDYHSGY-DEOSSOPVSA-N
XLogP4.17
TPSA115.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.48
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

7-[2-[Benzyl-[[1-[2-[2-[4-(6-fluoro-4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]triazol-4-yl]methyl]amino]ethoxy]-2-phenylchromen-4-one
CID 89785238
2-[[1-[2-(4-Hydroxyphenyl)-2-oxoethyl]triazol-4-yl]methoxy]-4-methoxybenzaldehyde
CID 45480028
7-[2-[Benzyl-[[1-[2-[2-[2-[4-(6-fluoro-4-oxochromen-2-yl)phenoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]amino]ethoxy]-2-phenylchromen-4-one
CID 145981942
7-[[1-[(3-Fluorophenyl)methyl]triazol-4-yl]methoxy]chromen-4-one
CID 60166152
(E)-1-[4-[(1-benzyltriazol-4-yl)methoxy]-2-hydroxyphenyl]-3-phenylprop-2-en-1-one
CID 60210103
3,5-dihydroxy-2-[4-hydroxy-3-[[1-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]triazol-4-yl]methoxy]phenyl]-7-[[1-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]triazol-4-yl]methoxy]chromen-4-one
CID 168298417
2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-[[1-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]triazol-4-yl]methoxy]chromen-4-one
CID 168298570
4-Methyl-7-[[1-[(3-oxidanyl-4-phenoxy-phenyl)methyl]-1,2,3-triazol-4-yl]methoxy]chromen-2-one
CID 168451721
3-O-(6-(4-(Caffeamidomethyl)-triazolyl)hexyl)quercetin
CID 91808057
7-[(1-Hexyltriazol-4-yl)methoxy]-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 60210109
7-[(1-Benzyltriazol-4-yl)methoxy]-2-(4-propan-2-ylphenyl)-2,3-dihydrochromen-4-one
CID 60210113
7-[[1-[3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl]triazol-4-yl]methoxy]chromen-2-one
CID 118711275

Frequently Asked Questions

What is the IUPAC name of (2S)-7-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methoxy]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one?
The IUPAC name of (2S)-7-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methoxy]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one (CID 162659763) is (2S)-7-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methoxy]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one.
What is the SMILES notation for (2S)-7-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methoxy]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one?
The canonical SMILES for (2S)-7-[[1-[(2-fluorophenyl)methyl]triazol-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(Cc5ccccc5F)nn4)cc3O2)cc1O.
What is the InChIKey of (2S)-7-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methoxy]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one?
The InChIKey is CUDLFCIHDYHSGY-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H22FN3O6/c1-34-23-7-6-15(8-20(23)31)24-11-22(33)26-21(32)9-18(10-25(26)36-24)35-14-17-13-30(29-28-17)12-16-4-2-3-5-19(16)27/h2-10,13,24,31-32H,11-12,14H2,1H3/t24-/m0/s1.
What are the key properties of (2S)-7-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methoxy]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one?
(2S)-7-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methoxy]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one has a molecular weight of 491.48 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-7-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methoxy]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 162659763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).