5-[2-[2,4-dihydroxy-6-[4-(propan-2-ylamino)phenoxy]phenyl]ethyl]-1,2-oxazole-3-carboxamide

C21H23N3O5 — CID 91001287

IUPAC5-[2-[2,4-dihydroxy-6-[4-(propan-2-ylamino)phenoxy]phenyl]ethyl]-1,2-oxazole-3-carboxamide
SMILESCC(C)Nc1ccc(Oc2cc(O)cc(O)c2CCc2cc(C(N)=O)no2)cc1
InChIInChI=1S/C21H23N3O5/c1-12(2)23-13-3-5-15(6-4-13)28-20-10-14(25)9-19(26)17(20)8-7-16-11-18(21(22)27)24-29-16/h3-6,9-12,23,25-26H,7-8H2,1-2H3,(H2,22,27)
InChIKeyWGBQALSVMYMEKO-UHFFFAOYSA-N
MW397.43 g/mol
LogP3.58
Rot. Bonds8

About 5-[2-[2,4-dihydroxy-6-[4-(propan-2-ylamino)phenoxy]phenyl]ethyl]-1,2-oxazole-3-carboxamide

5-[2-[2,4-dihydroxy-6-[4-(propan-2-ylamino)phenoxy]phenyl]ethyl]-1,2-oxazole-3-carboxamide (PubChem CID 91001287) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is 5-[2-[2,4-dihydroxy-6-[4-(propan-2-ylamino)phenoxy]phenyl]ethyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-[2-[2,4-dihydroxy-6-[4-(propan-2-ylamino)phenoxy]phenyl]ethyl]-1,2-oxazole-3-carboxamide
PubChem CID91001287
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Name5-[2-[2,4-dihydroxy-6-[4-(propan-2-ylamino)phenoxy]phenyl]ethyl]-1,2-oxazole-3-carboxamide
SMILESCC(C)Nc1ccc(Oc2cc(O)cc(O)c2CCc2cc(C(N)=O)no2)cc1
InChIInChI=1S/C21H23N3O5/c1-12(2)23-13-3-5-15(6-4-13)28-20-10-14(25)9-19(26)17(20)8-7-16-11-18(21(22)27)24-29-16/h3-6,9-12,23,25-26H,7-8H2,1-2H3,(H2,22,27)
InChIKeyWGBQALSVMYMEKO-UHFFFAOYSA-N
XLogP3.58
TPSA130.84 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[2,4-dihydroxy-6-[4-(propan-2-ylamino)phenoxy]phenyl]ethyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-[2-[2,4-dihydroxy-6-[4-(propan-2-ylamino)phenoxy]phenyl]ethyl]-1,2-oxazole-3-carboxamide (CID 91001287) is 5-[2-[2,4-dihydroxy-6-[4-(propan-2-ylamino)phenoxy]phenyl]ethyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-[2-[2,4-dihydroxy-6-[4-(propan-2-ylamino)phenoxy]phenyl]ethyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-[2-[2,4-dihydroxy-6-[4-(propan-2-ylamino)phenoxy]phenyl]ethyl]-1,2-oxazole-3-carboxamide is CC(C)Nc1ccc(Oc2cc(O)cc(O)c2CCc2cc(C(N)=O)no2)cc1.
What is the InChIKey of 5-[2-[2,4-dihydroxy-6-[4-(propan-2-ylamino)phenoxy]phenyl]ethyl]-1,2-oxazole-3-carboxamide?
The InChIKey is WGBQALSVMYMEKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5/c1-12(2)23-13-3-5-15(6-4-13)28-20-10-14(25)9-19(26)17(20)8-7-16-11-18(21(22)27)24-29-16/h3-6,9-12,23,25-26H,7-8H2,1-2H3,(H2,22,27).
What are the key properties of 5-[2-[2,4-dihydroxy-6-[4-(propan-2-ylamino)phenoxy]phenyl]ethyl]-1,2-oxazole-3-carboxamide?
5-[2-[2,4-dihydroxy-6-[4-(propan-2-ylamino)phenoxy]phenyl]ethyl]-1,2-oxazole-3-carboxamide has a molecular weight of 397.43 g/mol, XLogP of 3.58, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2,4-dihydroxy-6-[4-(propan-2-ylamino)phenoxy]phenyl]ethyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 91001287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).