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

C27H25N3O6 — CID 162653808

IUPAC(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[[1-[(2-methylphenyl)methyl]triazol-4-yl]methoxy]-2,3-dihydrochromen-4-one
SMILESCOc1ccc([C@@H]2CC(=O)c3c(O)cc(OCc4cn(Cc5ccccc5C)nn4)cc3O2)cc1O
InChIInChI=1S/C27H25N3O6/c1-16-5-3-4-6-18(16)13-30-14-19(28-29-30)15-35-20-10-22(32)27-23(33)12-25(36-26(27)11-20)17-7-8-24(34-2)21(31)9-17/h3-11,14,25,31-32H,12-13,15H2,1-2H3/t25-/m0/s1
InChIKeyVEDLWFIGXUBFLD-VWLOTQADSA-N
MW487.51 g/mol
LogP4.34
Rot. Bonds7

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

(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[[1-[(2-methylphenyl)methyl]triazol-4-yl]methoxy]-2,3-dihydrochromen-4-one (PubChem CID 162653808) has the molecular formula C27H25N3O6 and a molecular weight of 487.51 g/mol. Its IUPAC name is (2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[[1-[(2-methylphenyl)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-methylphenyl)methyl]triazol-4-yl]methoxy]-2,3-dihydrochromen-4-one
PubChem CID162653808
Molecular FormulaC27H25N3O6
Molecular Weight487.51 g/mol
Exact Mass487.17
IUPAC Name(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[[1-[(2-methylphenyl)methyl]triazol-4-yl]methoxy]-2,3-dihydrochromen-4-one
SMILESCOc1ccc([C@@H]2CC(=O)c3c(O)cc(OCc4cn(Cc5ccccc5C)nn4)cc3O2)cc1O
InChIInChI=1S/C27H25N3O6/c1-16-5-3-4-6-18(16)13-30-14-19(28-29-30)15-35-20-10-22(32)27-23(33)12-25(36-26(27)11-20)17-7-8-24(34-2)21(31)9-17/h3-11,14,25,31-32H,12-13,15H2,1-2H3/t25-/m0/s1
InChIKeyVEDLWFIGXUBFLD-VWLOTQADSA-N
XLogP4.34
TPSA115.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.51
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

(7-Methoxy-2-oxochromen-4-yl)methyl 6-[4-[[4-[2,3-dihydroxy-4-(4-hydroxyphenyl)-5,6-dimethylphenyl]phenoxy]methyl]triazol-1-yl]hexanoate
CID 70681102
2-[[1-[2-(4-Hydroxyphenyl)-2-oxoethyl]triazol-4-yl]methoxy]-4-methoxybenzaldehyde
CID 45480028
4-[2-[[1-[(4-Tert-butylphenyl)methyl]triazol-4-yl]methoxy]-4-methoxybenzoyl]-6-(2-methylphenyl)cyclohexa-2,4-dien-1-one
CID 73346154
(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
7-[[1-[3-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]phenyl]triazol-4-yl]methoxy]chromen-2-one
CID 118711276

Frequently Asked Questions

What is the IUPAC name of (2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[[1-[(2-methylphenyl)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-methylphenyl)methyl]triazol-4-yl]methoxy]-2,3-dihydrochromen-4-one (CID 162653808) is (2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[[1-[(2-methylphenyl)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-methylphenyl)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-methylphenyl)methyl]triazol-4-yl]methoxy]-2,3-dihydrochromen-4-one is COc1ccc([C@@H]2CC(=O)c3c(O)cc(OCc4cn(Cc5ccccc5C)nn4)cc3O2)cc1O.
What is the InChIKey of (2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[[1-[(2-methylphenyl)methyl]triazol-4-yl]methoxy]-2,3-dihydrochromen-4-one?
The InChIKey is VEDLWFIGXUBFLD-VWLOTQADSA-N. The full InChI is InChI=1S/C27H25N3O6/c1-16-5-3-4-6-18(16)13-30-14-19(28-29-30)15-35-20-10-22(32)27-23(33)12-25(36-26(27)11-20)17-7-8-24(34-2)21(31)9-17/h3-11,14,25,31-32H,12-13,15H2,1-2H3/t25-/m0/s1.
What are the key properties of (2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[[1-[(2-methylphenyl)methyl]triazol-4-yl]methoxy]-2,3-dihydrochromen-4-one?
(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[[1-[(2-methylphenyl)methyl]triazol-4-yl]methoxy]-2,3-dihydrochromen-4-one has a molecular weight of 487.51 g/mol, XLogP of 4.34, 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-methylphenyl)methyl]triazol-4-yl]methoxy]-2,3-dihydrochromen-4-one is sourced from PubChem (CID 162653808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).