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

C25H24N2O5 — CID 91296332

IUPAC1-[4,5-dihydroxy-2-(4-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrol-3-yl]-2,2-dimethylpropan-1-one
SMILESCOc1ccc(-c2c(C(=O)C(C)(C)C)c(O)c(O)n2-c2ccc(-c3ccon3)cc2)cc1
InChIInChI=1S/C25H24N2O5/c1-25(2,3)23(29)20-21(16-7-11-18(31-4)12-8-16)27(24(30)22(20)28)17-9-5-15(6-10-17)19-13-14-32-26-19/h5-14,28,30H,1-4H3
InChIKeyHUVSELNKMWGFSS-UHFFFAOYSA-N
MW432.48 g/mol
LogP5.45
Rot. Bonds5

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

1-[4,5-dihydroxy-2-(4-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrol-3-yl]-2,2-dimethylpropan-1-one (PubChem CID 91296332) has the molecular formula C25H24N2O5 and a molecular weight of 432.48 g/mol. Its IUPAC name is 1-[4,5-dihydroxy-2-(4-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrol-3-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4,5-dihydroxy-2-(4-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrol-3-yl]-2,2-dimethylpropan-1-one
PubChem CID91296332
Molecular FormulaC25H24N2O5
Molecular Weight432.48 g/mol
Exact Mass432.17
IUPAC Name1-[4,5-dihydroxy-2-(4-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrol-3-yl]-2,2-dimethylpropan-1-one
SMILESCOc1ccc(-c2c(C(=O)C(C)(C)C)c(O)c(O)n2-c2ccc(-c3ccon3)cc2)cc1
InChIInChI=1S/C25H24N2O5/c1-25(2,3)23(29)20-21(16-7-11-18(31-4)12-8-16)27(24(30)22(20)28)17-9-5-15(6-10-17)19-13-14-32-26-19/h5-14,28,30H,1-4H3
InChIKeyHUVSELNKMWGFSS-UHFFFAOYSA-N
XLogP5.45
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.48
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[4,5-dihydroxy-2-(4-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrol-3-yl]-(4-methoxyphenyl)methanone
CID 91511985
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
[4,5-dihydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]-2-pyridin-2-ylpyrrol-3-yl]-(4-methoxyphenyl)methanone
CID 136609242
[2-(2-chlorophenyl)-4,5-dihydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrol-3-yl]-(4-methoxyphenyl)methanone
CID 91504977
[2-cyclohexyl-4,5-dihydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrol-3-yl]-(3,4-dimethoxyphenyl)methanone
CID 90894956
[2-(4-tert-butylphenyl)-4,5-dihydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone
CID 123799764
4-cyclohexyl-3-(4-methoxyphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-1H-pyrrolo[3,4-c]pyrazol-6-ol
CID 90685199
[4,5-dihydroxy-2-(4-methoxyphenyl)-1-(1,3,4-thiadiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone
CID 123361793
N-[4-[2-(3,4-dimethoxyphenyl)-4,5-dihydroxy-3-(4-methoxybenzoyl)pyrrol-1-yl]phenyl]acetamide
CID 90850715
[4,5-dihydroxy-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-pentan-3-ylpyrrol-3-yl]-(4-methoxyphenyl)methanone
CID 90999723
1-[1-(6-fluoro-1,3-benzothiazol-2-yl)-4,5-dihydroxy-2-(2-methoxyphenyl)pyrrol-3-yl]-2,2-dimethylpropan-1-one
CID 91334366
[4,5-dihydroxy-1-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]-2-pentan-3-ylpyrrol-3-yl]-(4-methoxyphenyl)methanone
CID 90929364

Frequently Asked Questions

What is the IUPAC name of 1-[4,5-dihydroxy-2-(4-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrol-3-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4,5-dihydroxy-2-(4-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrol-3-yl]-2,2-dimethylpropan-1-one (CID 91296332) is 1-[4,5-dihydroxy-2-(4-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrol-3-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4,5-dihydroxy-2-(4-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrol-3-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4,5-dihydroxy-2-(4-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrol-3-yl]-2,2-dimethylpropan-1-one is COc1ccc(-c2c(C(=O)C(C)(C)C)c(O)c(O)n2-c2ccc(-c3ccon3)cc2)cc1.
What is the InChIKey of 1-[4,5-dihydroxy-2-(4-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrol-3-yl]-2,2-dimethylpropan-1-one?
The InChIKey is HUVSELNKMWGFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O5/c1-25(2,3)23(29)20-21(16-7-11-18(31-4)12-8-16)27(24(30)22(20)28)17-9-5-15(6-10-17)19-13-14-32-26-19/h5-14,28,30H,1-4H3.
What are the key properties of 1-[4,5-dihydroxy-2-(4-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrol-3-yl]-2,2-dimethylpropan-1-one?
1-[4,5-dihydroxy-2-(4-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrol-3-yl]-2,2-dimethylpropan-1-one has a molecular weight of 432.48 g/mol, XLogP of 5.45, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,5-dihydroxy-2-(4-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrol-3-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 91296332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).