2-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]-7-hydroxychromen-4-one

C21H18N2O4 — CID 12990389

IUPAC2-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]-7-hydroxychromen-4-one
SMILESCC(C)(C)c1ccc(-c2noc(-c3cc(=O)c4ccc(O)cc4o3)n2)cc1
InChIInChI=1S/C21H18N2O4/c1-21(2,3)13-6-4-12(5-7-13)19-22-20(27-23-19)18-11-16(25)15-9-8-14(24)10-17(15)26-18/h4-11,24H,1-3H3
InChIKeyUOZYUTAVMRRSPN-UHFFFAOYSA-N
MW362.39 g/mol
LogP4.51
Rot. Bonds2

About 2-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]-7-hydroxychromen-4-one

2-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]-7-hydroxychromen-4-one (PubChem CID 12990389) has the molecular formula C21H18N2O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is 2-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]-7-hydroxychromen-4-one.

Molecular Properties

Compound Name2-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]-7-hydroxychromen-4-one
PubChem CID12990389
Molecular FormulaC21H18N2O4
Molecular Weight362.39 g/mol
Exact Mass362.13
IUPAC Name2-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]-7-hydroxychromen-4-one
SMILESCC(C)(C)c1ccc(-c2noc(-c3cc(=O)c4ccc(O)cc4o3)n2)cc1
InChIInChI=1S/C21H18N2O4/c1-21(2,3)13-6-4-12(5-7-13)19-22-20(27-23-19)18-11-16(25)15-9-8-14(24)10-17(15)26-18/h4-11,24H,1-3H3
InChIKeyUOZYUTAVMRRSPN-UHFFFAOYSA-N
XLogP4.51
TPSA89.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]-7-hydroxychromen-4-one?
The IUPAC name of 2-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]-7-hydroxychromen-4-one (CID 12990389) is 2-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]-7-hydroxychromen-4-one.
What is the SMILES notation for 2-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]-7-hydroxychromen-4-one?
The canonical SMILES for 2-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]-7-hydroxychromen-4-one is CC(C)(C)c1ccc(-c2noc(-c3cc(=O)c4ccc(O)cc4o3)n2)cc1.
What is the InChIKey of 2-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]-7-hydroxychromen-4-one?
The InChIKey is UOZYUTAVMRRSPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4/c1-21(2,3)13-6-4-12(5-7-13)19-22-20(27-23-19)18-11-16(25)15-9-8-14(24)10-17(15)26-18/h4-11,24H,1-3H3.
What are the key properties of 2-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]-7-hydroxychromen-4-one?
2-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]-7-hydroxychromen-4-one has a molecular weight of 362.39 g/mol, XLogP of 4.51, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]-7-hydroxychromen-4-one is sourced from PubChem (CID 12990389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).