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

C23H25N3O6 — CID 162663001

IUPAC(2S)-7-[(1-butyltriazol-4-yl)methoxy]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one
SMILESCCCCn1cc(COc2cc(O)c3c(c2)O[C@H](c2ccc(OC)c(O)c2)CC3=O)nn1
InChIInChI=1S/C23H25N3O6/c1-3-4-7-26-12-15(24-25-26)13-31-16-9-18(28)23-19(29)11-21(32-22(23)10-16)14-5-6-20(30-2)17(27)8-14/h5-6,8-10,12,21,27-28H,3-4,7,11,13H2,1-2H3/t21-/m0/s1
InChIKeyHRPYJXRZOGZBJW-NRFANRHFSA-N
MW439.47 g/mol
LogP3.78
Rot. Bonds8

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

(2S)-7-[(1-butyltriazol-4-yl)methoxy]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one (PubChem CID 162663001) has the molecular formula C23H25N3O6 and a molecular weight of 439.47 g/mol. Its IUPAC name is (2S)-7-[(1-butyltriazol-4-yl)methoxy]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(2S)-7-[(1-butyltriazol-4-yl)methoxy]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one
PubChem CID162663001
Molecular FormulaC23H25N3O6
Molecular Weight439.47 g/mol
Exact Mass439.17
IUPAC Name(2S)-7-[(1-butyltriazol-4-yl)methoxy]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one
SMILESCCCCn1cc(COc2cc(O)c3c(c2)O[C@H](c2ccc(OC)c(O)c2)CC3=O)nn1
InChIInChI=1S/C23H25N3O6/c1-3-4-7-26-12-15(24-25-26)13-31-16-9-18(28)23-19(29)11-21(32-22(23)10-16)14-5-6-20(30-2)17(27)8-14/h5-6,8-10,12,21,27-28H,3-4,7,11,13H2,1-2H3/t21-/m0/s1
InChIKeyHRPYJXRZOGZBJW-NRFANRHFSA-N
XLogP3.78
TPSA115.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2S)-7-[(1-butyltriazol-4-yl)methoxy]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one?
The IUPAC name of (2S)-7-[(1-butyltriazol-4-yl)methoxy]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one (CID 162663001) is (2S)-7-[(1-butyltriazol-4-yl)methoxy]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one.
What is the SMILES notation for (2S)-7-[(1-butyltriazol-4-yl)methoxy]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one?
The canonical SMILES for (2S)-7-[(1-butyltriazol-4-yl)methoxy]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one is CCCCn1cc(COc2cc(O)c3c(c2)O[C@H](c2ccc(OC)c(O)c2)CC3=O)nn1.
What is the InChIKey of (2S)-7-[(1-butyltriazol-4-yl)methoxy]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one?
The InChIKey is HRPYJXRZOGZBJW-NRFANRHFSA-N. The full InChI is InChI=1S/C23H25N3O6/c1-3-4-7-26-12-15(24-25-26)13-31-16-9-18(28)23-19(29)11-21(32-22(23)10-16)14-5-6-20(30-2)17(27)8-14/h5-6,8-10,12,21,27-28H,3-4,7,11,13H2,1-2H3/t21-/m0/s1.
What are the key properties of (2S)-7-[(1-butyltriazol-4-yl)methoxy]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one?
(2S)-7-[(1-butyltriazol-4-yl)methoxy]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one has a molecular weight of 439.47 g/mol, XLogP of 3.78, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-7-[(1-butyltriazol-4-yl)methoxy]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 162663001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).