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

C22H23N3O6 — CID 162658074

IUPAC(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(1-propyltriazol-4-yl)methoxy]-2,3-dihydrochromen-4-one
SMILESCCCn1cc(COc2cc(O)c3c(c2)O[C@H](c2ccc(OC)c(O)c2)CC3=O)nn1
InChIInChI=1S/C22H23N3O6/c1-3-6-25-11-14(23-24-25)12-30-15-8-17(27)22-18(28)10-20(31-21(22)9-15)13-4-5-19(29-2)16(26)7-13/h4-5,7-9,11,20,26-27H,3,6,10,12H2,1-2H3/t20-/m0/s1
InChIKeySCIDWYUDXQRRKR-FQEVSTJZSA-N
MW425.44 g/mol
LogP3.39
Rot. Bonds7

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

(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(1-propyltriazol-4-yl)methoxy]-2,3-dihydrochromen-4-one (PubChem CID 162658074) has the molecular formula C22H23N3O6 and a molecular weight of 425.44 g/mol. Its IUPAC name is (2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(1-propyltriazol-4-yl)methoxy]-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(1-propyltriazol-4-yl)methoxy]-2,3-dihydrochromen-4-one
PubChem CID162658074
Molecular FormulaC22H23N3O6
Molecular Weight425.44 g/mol
Exact Mass425.16
IUPAC Name(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(1-propyltriazol-4-yl)methoxy]-2,3-dihydrochromen-4-one
SMILESCCCn1cc(COc2cc(O)c3c(c2)O[C@H](c2ccc(OC)c(O)c2)CC3=O)nn1
InChIInChI=1S/C22H23N3O6/c1-3-6-25-11-14(23-24-25)12-30-15-8-17(27)22-18(28)10-20(31-21(22)9-15)13-4-5-19(29-2)16(26)7-13/h4-5,7-9,11,20,26-27H,3,6,10,12H2,1-2H3/t20-/m0/s1
InChIKeySCIDWYUDXQRRKR-FQEVSTJZSA-N
XLogP3.39
TPSA115.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(1-propyltriazol-4-yl)methoxy]-2,3-dihydrochromen-4-one?
The IUPAC name of (2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(1-propyltriazol-4-yl)methoxy]-2,3-dihydrochromen-4-one (CID 162658074) is (2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(1-propyltriazol-4-yl)methoxy]-2,3-dihydrochromen-4-one.
What is the SMILES notation for (2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(1-propyltriazol-4-yl)methoxy]-2,3-dihydrochromen-4-one?
The canonical SMILES for (2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(1-propyltriazol-4-yl)methoxy]-2,3-dihydrochromen-4-one is CCCn1cc(COc2cc(O)c3c(c2)O[C@H](c2ccc(OC)c(O)c2)CC3=O)nn1.
What is the InChIKey of (2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(1-propyltriazol-4-yl)methoxy]-2,3-dihydrochromen-4-one?
The InChIKey is SCIDWYUDXQRRKR-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H23N3O6/c1-3-6-25-11-14(23-24-25)12-30-15-8-17(27)22-18(28)10-20(31-21(22)9-15)13-4-5-19(29-2)16(26)7-13/h4-5,7-9,11,20,26-27H,3,6,10,12H2,1-2H3/t20-/m0/s1.
What are the key properties of (2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(1-propyltriazol-4-yl)methoxy]-2,3-dihydrochromen-4-one?
(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(1-propyltriazol-4-yl)methoxy]-2,3-dihydrochromen-4-one has a molecular weight of 425.44 g/mol, XLogP of 3.39, 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-propyltriazol-4-yl)methoxy]-2,3-dihydrochromen-4-one is sourced from PubChem (CID 162658074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).