1-[4,5-dihydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]-2-pyridin-4-ylpyrrol-3-yl]-2,2-dimethylpropan-1-one

C23H21N3O4 — CID 136627698

IUPAC1-[4,5-dihydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]-2-pyridin-4-ylpyrrol-3-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)c1c(O)c(O)n(-c2ccc(-c3ccon3)cc2)c1-c1ccncc1
InChIInChI=1S/C23H21N3O4/c1-23(2,3)21(28)18-19(15-8-11-24-12-9-15)26(22(29)20(18)27)16-6-4-14(5-7-16)17-10-13-30-25-17/h4-13,27,29H,1-3H3
InChIKeyCZBLCZNVDWWTAI-UHFFFAOYSA-N
MW403.44 g/mol
LogP4.83
Rot. Bonds4

About 1-[4,5-dihydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]-2-pyridin-4-ylpyrrol-3-yl]-2,2-dimethylpropan-1-one

1-[4,5-dihydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]-2-pyridin-4-ylpyrrol-3-yl]-2,2-dimethylpropan-1-one (PubChem CID 136627698) has the molecular formula C23H21N3O4 and a molecular weight of 403.44 g/mol. Its IUPAC name is 1-[4,5-dihydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]-2-pyridin-4-ylpyrrol-3-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4,5-dihydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]-2-pyridin-4-ylpyrrol-3-yl]-2,2-dimethylpropan-1-one
PubChem CID136627698
Molecular FormulaC23H21N3O4
Molecular Weight403.44 g/mol
Exact Mass403.15
IUPAC Name1-[4,5-dihydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]-2-pyridin-4-ylpyrrol-3-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)c1c(O)c(O)n(-c2ccc(-c3ccon3)cc2)c1-c1ccncc1
InChIInChI=1S/C23H21N3O4/c1-23(2,3)21(28)18-19(15-8-11-24-12-9-15)26(22(29)20(18)27)16-6-4-14(5-7-16)17-10-13-30-25-17/h4-13,27,29H,1-3H3
InChIKeyCZBLCZNVDWWTAI-UHFFFAOYSA-N
XLogP4.83
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4,5-dihydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]-2-pyridin-4-ylpyrrol-3-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4,5-dihydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]-2-pyridin-4-ylpyrrol-3-yl]-2,2-dimethylpropan-1-one (CID 136627698) is 1-[4,5-dihydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]-2-pyridin-4-ylpyrrol-3-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4,5-dihydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]-2-pyridin-4-ylpyrrol-3-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4,5-dihydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]-2-pyridin-4-ylpyrrol-3-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)c1c(O)c(O)n(-c2ccc(-c3ccon3)cc2)c1-c1ccncc1.
What is the InChIKey of 1-[4,5-dihydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]-2-pyridin-4-ylpyrrol-3-yl]-2,2-dimethylpropan-1-one?
The InChIKey is CZBLCZNVDWWTAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4/c1-23(2,3)21(28)18-19(15-8-11-24-12-9-15)26(22(29)20(18)27)16-6-4-14(5-7-16)17-10-13-30-25-17/h4-13,27,29H,1-3H3.
What are the key properties of 1-[4,5-dihydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]-2-pyridin-4-ylpyrrol-3-yl]-2,2-dimethylpropan-1-one?
1-[4,5-dihydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]-2-pyridin-4-ylpyrrol-3-yl]-2,2-dimethylpropan-1-one has a molecular weight of 403.44 g/mol, XLogP of 4.83, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,5-dihydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]-2-pyridin-4-ylpyrrol-3-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 136627698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).