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

C22H23N3O7 — CID 162648273

IUPAC(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[[1-(3-hydroxypropyl)triazol-4-yl]methoxy]-2,3-dihydrochromen-4-one
SMILESCOc1ccc([C@@H]2CC(=O)c3c(O)cc(OCc4cn(CCCO)nn4)cc3O2)cc1O
InChIInChI=1S/C22H23N3O7/c1-30-19-4-3-13(7-16(19)27)20-10-18(29)22-17(28)8-15(9-21(22)32-20)31-12-14-11-25(24-23-14)5-2-6-26/h3-4,7-9,11,20,26-28H,2,5-6,10,12H2,1H3/t20-/m0/s1
InChIKeyUIRISUIJCVSKEW-FQEVSTJZSA-N
MW441.44 g/mol
LogP2.37
Rot. Bonds8

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

(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[[1-(3-hydroxypropyl)triazol-4-yl]methoxy]-2,3-dihydrochromen-4-one (PubChem CID 162648273) has the molecular formula C22H23N3O7 and a molecular weight of 441.44 g/mol. Its IUPAC name is (2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[[1-(3-hydroxypropyl)triazol-4-yl]methoxy]-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[[1-(3-hydroxypropyl)triazol-4-yl]methoxy]-2,3-dihydrochromen-4-one
PubChem CID162648273
Molecular FormulaC22H23N3O7
Molecular Weight441.44 g/mol
Exact Mass441.15
IUPAC Name(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[[1-(3-hydroxypropyl)triazol-4-yl]methoxy]-2,3-dihydrochromen-4-one
SMILESCOc1ccc([C@@H]2CC(=O)c3c(O)cc(OCc4cn(CCCO)nn4)cc3O2)cc1O
InChIInChI=1S/C22H23N3O7/c1-30-19-4-3-13(7-16(19)27)20-10-18(29)22-17(28)8-15(9-21(22)32-20)31-12-14-11-25(24-23-14)5-2-6-26/h3-4,7-9,11,20,26-28H,2,5-6,10,12H2,1H3/t20-/m0/s1
InChIKeyUIRISUIJCVSKEW-FQEVSTJZSA-N
XLogP2.37
TPSA136.16 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[[1-(3-hydroxypropyl)triazol-4-yl]methoxy]-2,3-dihydrochromen-4-one?
The IUPAC name of (2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[[1-(3-hydroxypropyl)triazol-4-yl]methoxy]-2,3-dihydrochromen-4-one (CID 162648273) is (2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[[1-(3-hydroxypropyl)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-(3-hydroxypropyl)triazol-4-yl]methoxy]-2,3-dihydrochromen-4-one?
The canonical SMILES for (2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[[1-(3-hydroxypropyl)triazol-4-yl]methoxy]-2,3-dihydrochromen-4-one is COc1ccc([C@@H]2CC(=O)c3c(O)cc(OCc4cn(CCCO)nn4)cc3O2)cc1O.
What is the InChIKey of (2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[[1-(3-hydroxypropyl)triazol-4-yl]methoxy]-2,3-dihydrochromen-4-one?
The InChIKey is UIRISUIJCVSKEW-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H23N3O7/c1-30-19-4-3-13(7-16(19)27)20-10-18(29)22-17(28)8-15(9-21(22)32-20)31-12-14-11-25(24-23-14)5-2-6-26/h3-4,7-9,11,20,26-28H,2,5-6,10,12H2,1H3/t20-/m0/s1.
What are the key properties of (2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[[1-(3-hydroxypropyl)triazol-4-yl]methoxy]-2,3-dihydrochromen-4-one?
(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[[1-(3-hydroxypropyl)triazol-4-yl]methoxy]-2,3-dihydrochromen-4-one has a molecular weight of 441.44 g/mol, XLogP of 2.37, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[[1-(3-hydroxypropyl)triazol-4-yl]methoxy]-2,3-dihydrochromen-4-one is sourced from PubChem (CID 162648273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).