4-[2-[3-[(6-hydroxy-2,2,7,8-tetramethyl-3,4-dihydrochromen-5-yl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]benzene-1,2-diol

C24H28N2O5 — CID 46907166

IUPAC4-[2-[3-[(6-hydroxy-2,2,7,8-tetramethyl-3,4-dihydrochromen-5-yl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]benzene-1,2-diol
SMILESCc1c(C)c2c(c(Cc3noc(CCc4ccc(O)c(O)c4)n3)c1O)CCC(C)(C)O2
InChIInChI=1S/C24H28N2O5/c1-13-14(2)23-16(9-10-24(3,4)30-23)17(22(13)29)12-20-25-21(31-26-20)8-6-15-5-7-18(27)19(28)11-15/h5,7,11,27-29H,6,8-10,12H2,1-4H3
InChIKeyVHKVUYFMYGACEM-UHFFFAOYSA-N
MW424.50 g/mol
LogP4.28
Rot. Bonds5

About 4-[2-[3-[(6-hydroxy-2,2,7,8-tetramethyl-3,4-dihydrochromen-5-yl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]benzene-1,2-diol

4-[2-[3-[(6-hydroxy-2,2,7,8-tetramethyl-3,4-dihydrochromen-5-yl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]benzene-1,2-diol (PubChem CID 46907166) has the molecular formula C24H28N2O5 and a molecular weight of 424.50 g/mol. Its IUPAC name is 4-[2-[3-[(6-hydroxy-2,2,7,8-tetramethyl-3,4-dihydrochromen-5-yl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[2-[3-[(6-hydroxy-2,2,7,8-tetramethyl-3,4-dihydrochromen-5-yl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]benzene-1,2-diol
PubChem CID46907166
Molecular FormulaC24H28N2O5
Molecular Weight424.50 g/mol
Exact Mass424.20
IUPAC Name4-[2-[3-[(6-hydroxy-2,2,7,8-tetramethyl-3,4-dihydrochromen-5-yl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]benzene-1,2-diol
SMILESCc1c(C)c2c(c(Cc3noc(CCc4ccc(O)c(O)c4)n3)c1O)CCC(C)(C)O2
InChIInChI=1S/C24H28N2O5/c1-13-14(2)23-16(9-10-24(3,4)30-23)17(22(13)29)12-20-25-21(31-26-20)8-6-15-5-7-18(27)19(28)11-15/h5,7,11,27-29H,6,8-10,12H2,1-4H3
InChIKeyVHKVUYFMYGACEM-UHFFFAOYSA-N
XLogP4.28
TPSA108.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[(6-hydroxy-2,2,7,8-tetramethyl-3,4-dihydrochromen-5-yl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]benzene-1,2-diol?
The IUPAC name of 4-[2-[3-[(6-hydroxy-2,2,7,8-tetramethyl-3,4-dihydrochromen-5-yl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]benzene-1,2-diol (CID 46907166) is 4-[2-[3-[(6-hydroxy-2,2,7,8-tetramethyl-3,4-dihydrochromen-5-yl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]benzene-1,2-diol.
What is the SMILES notation for 4-[2-[3-[(6-hydroxy-2,2,7,8-tetramethyl-3,4-dihydrochromen-5-yl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]benzene-1,2-diol?
The canonical SMILES for 4-[2-[3-[(6-hydroxy-2,2,7,8-tetramethyl-3,4-dihydrochromen-5-yl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]benzene-1,2-diol is Cc1c(C)c2c(c(Cc3noc(CCc4ccc(O)c(O)c4)n3)c1O)CCC(C)(C)O2.
What is the InChIKey of 4-[2-[3-[(6-hydroxy-2,2,7,8-tetramethyl-3,4-dihydrochromen-5-yl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]benzene-1,2-diol?
The InChIKey is VHKVUYFMYGACEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O5/c1-13-14(2)23-16(9-10-24(3,4)30-23)17(22(13)29)12-20-25-21(31-26-20)8-6-15-5-7-18(27)19(28)11-15/h5,7,11,27-29H,6,8-10,12H2,1-4H3.
What are the key properties of 4-[2-[3-[(6-hydroxy-2,2,7,8-tetramethyl-3,4-dihydrochromen-5-yl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]benzene-1,2-diol?
4-[2-[3-[(6-hydroxy-2,2,7,8-tetramethyl-3,4-dihydrochromen-5-yl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]benzene-1,2-diol has a molecular weight of 424.50 g/mol, XLogP of 4.28, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-[(6-hydroxy-2,2,7,8-tetramethyl-3,4-dihydrochromen-5-yl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]benzene-1,2-diol is sourced from PubChem (CID 46907166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).