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

C21H21N3O7 — CID 162656517

IUPAC(2S)-5-hydroxy-7-[[1-(2-hydroxyethyl)triazol-4-yl]methoxy]-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one
SMILESCOc1ccc([C@@H]2CC(=O)c3c(O)cc(OCc4cn(CCO)nn4)cc3O2)cc1O
InChIInChI=1S/C21H21N3O7/c1-29-18-3-2-12(6-15(18)26)19-9-17(28)21-16(27)7-14(8-20(21)31-19)30-11-13-10-24(4-5-25)23-22-13/h2-3,6-8,10,19,25-27H,4-5,9,11H2,1H3/t19-/m0/s1
InChIKeyPXFLBMGHQFKHCB-IBGZPJMESA-N
MW427.41 g/mol
LogP1.98
Rot. Bonds7

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

(2S)-5-hydroxy-7-[[1-(2-hydroxyethyl)triazol-4-yl]methoxy]-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one (PubChem CID 162656517) has the molecular formula C21H21N3O7 and a molecular weight of 427.41 g/mol. Its IUPAC name is (2S)-5-hydroxy-7-[[1-(2-hydroxyethyl)triazol-4-yl]methoxy]-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(2S)-5-hydroxy-7-[[1-(2-hydroxyethyl)triazol-4-yl]methoxy]-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one
PubChem CID162656517
Molecular FormulaC21H21N3O7
Molecular Weight427.41 g/mol
Exact Mass427.14
IUPAC Name(2S)-5-hydroxy-7-[[1-(2-hydroxyethyl)triazol-4-yl]methoxy]-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one
SMILESCOc1ccc([C@@H]2CC(=O)c3c(O)cc(OCc4cn(CCO)nn4)cc3O2)cc1O
InChIInChI=1S/C21H21N3O7/c1-29-18-3-2-12(6-15(18)26)19-9-17(28)21-16(27)7-14(8-20(21)31-19)30-11-13-10-24(4-5-25)23-22-13/h2-3,6-8,10,19,25-27H,4-5,9,11H2,1H3/t19-/m0/s1
InChIKeyPXFLBMGHQFKHCB-IBGZPJMESA-N
XLogP1.98
TPSA136.16 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.41
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-hydroxy-7-[[1-(2-hydroxyethyl)triazol-4-yl]methoxy]-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one?
The IUPAC name of (2S)-5-hydroxy-7-[[1-(2-hydroxyethyl)triazol-4-yl]methoxy]-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one (CID 162656517) is (2S)-5-hydroxy-7-[[1-(2-hydroxyethyl)triazol-4-yl]methoxy]-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one.
What is the SMILES notation for (2S)-5-hydroxy-7-[[1-(2-hydroxyethyl)triazol-4-yl]methoxy]-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one?
The canonical SMILES for (2S)-5-hydroxy-7-[[1-(2-hydroxyethyl)triazol-4-yl]methoxy]-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one is COc1ccc([C@@H]2CC(=O)c3c(O)cc(OCc4cn(CCO)nn4)cc3O2)cc1O.
What is the InChIKey of (2S)-5-hydroxy-7-[[1-(2-hydroxyethyl)triazol-4-yl]methoxy]-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one?
The InChIKey is PXFLBMGHQFKHCB-IBGZPJMESA-N. The full InChI is InChI=1S/C21H21N3O7/c1-29-18-3-2-12(6-15(18)26)19-9-17(28)21-16(27)7-14(8-20(21)31-19)30-11-13-10-24(4-5-25)23-22-13/h2-3,6-8,10,19,25-27H,4-5,9,11H2,1H3/t19-/m0/s1.
What are the key properties of (2S)-5-hydroxy-7-[[1-(2-hydroxyethyl)triazol-4-yl]methoxy]-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one?
(2S)-5-hydroxy-7-[[1-(2-hydroxyethyl)triazol-4-yl]methoxy]-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one has a molecular weight of 427.41 g/mol, XLogP of 1.98, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-hydroxy-7-[[1-(2-hydroxyethyl)triazol-4-yl]methoxy]-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 162656517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).