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

C26H19N3O5 — CID 136609242

IUPAC[4,5-dihydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]-2-pyridin-2-ylpyrrol-3-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)c2c(O)c(O)n(-c3ccc(-c4ccon4)cc3)c2-c2ccccn2)cc1
InChIInChI=1S/C26H19N3O5/c1-33-19-11-7-17(8-12-19)24(30)22-23(21-4-2-3-14-27-21)29(26(32)25(22)31)18-9-5-16(6-10-18)20-13-15-34-28-20/h2-15,31-32H,1H3
InChIKeySKXZDWXDKVIYRC-UHFFFAOYSA-N
MW453.45 g/mol
LogP4.85
Rot. Bonds6

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

[4,5-dihydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]-2-pyridin-2-ylpyrrol-3-yl]-(4-methoxyphenyl)methanone (PubChem CID 136609242) has the molecular formula C26H19N3O5 and a molecular weight of 453.45 g/mol. Its IUPAC name is [4,5-dihydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]-2-pyridin-2-ylpyrrol-3-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[4,5-dihydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]-2-pyridin-2-ylpyrrol-3-yl]-(4-methoxyphenyl)methanone
PubChem CID136609242
Molecular FormulaC26H19N3O5
Molecular Weight453.45 g/mol
Exact Mass453.13
IUPAC Name[4,5-dihydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]-2-pyridin-2-ylpyrrol-3-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)c2c(O)c(O)n(-c3ccc(-c4ccon4)cc3)c2-c2ccccn2)cc1
InChIInChI=1S/C26H19N3O5/c1-33-19-11-7-17(8-12-19)24(30)22-23(21-4-2-3-14-27-21)29(26(32)25(22)31)18-9-5-16(6-10-18)20-13-15-34-28-20/h2-15,31-32H,1H3
InChIKeySKXZDWXDKVIYRC-UHFFFAOYSA-N
XLogP4.85
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.45
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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
[2-(2-chlorophenyl)-4,5-dihydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrol-3-yl]-(4-methoxyphenyl)methanone
CID 91504977
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
1-[3,4-dihydroxy-1-(4-methoxyphenyl)-5-pyridin-2-ylpyrrol-2-yl]ethanone
CID 136954770
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-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-pentan-3-ylpyrrol-3-yl]-(4-methoxyphenyl)methanone
CID 90999723
N-[4-[2-(3,4-dimethoxyphenyl)-4,5-dihydroxy-3-(4-methoxybenzoyl)pyrrol-1-yl]phenyl]acetamide
CID 90850715
[2-(4-fluorophenyl)-4,5-dihydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrol-3-yl]-pyridin-2-ylmethanone
CID 137092837
[2-(4-chlorophenyl)-4,5-dihydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrol-3-yl]-phenylmethanone
CID 123970949
[4,5-dihydroxy-1-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]-2-pentan-3-ylpyrrol-3-yl]-(4-methoxyphenyl)methanone
CID 90929364
[2-(3,4-dimethoxyphenyl)-4,5-dihydroxy-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-(4-methoxyphenyl)methanone
CID 90723314
(4-methoxyphenyl)-(2-pyridin-2-ylphenyl)methanone
CID 102294029

Frequently Asked Questions

What is the IUPAC name of [4,5-dihydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]-2-pyridin-2-ylpyrrol-3-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [4,5-dihydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]-2-pyridin-2-ylpyrrol-3-yl]-(4-methoxyphenyl)methanone (CID 136609242) is [4,5-dihydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]-2-pyridin-2-ylpyrrol-3-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [4,5-dihydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]-2-pyridin-2-ylpyrrol-3-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [4,5-dihydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]-2-pyridin-2-ylpyrrol-3-yl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)c2c(O)c(O)n(-c3ccc(-c4ccon4)cc3)c2-c2ccccn2)cc1.
What is the InChIKey of [4,5-dihydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]-2-pyridin-2-ylpyrrol-3-yl]-(4-methoxyphenyl)methanone?
The InChIKey is SKXZDWXDKVIYRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N3O5/c1-33-19-11-7-17(8-12-19)24(30)22-23(21-4-2-3-14-27-21)29(26(32)25(22)31)18-9-5-16(6-10-18)20-13-15-34-28-20/h2-15,31-32H,1H3.
What are the key properties of [4,5-dihydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]-2-pyridin-2-ylpyrrol-3-yl]-(4-methoxyphenyl)methanone?
[4,5-dihydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]-2-pyridin-2-ylpyrrol-3-yl]-(4-methoxyphenyl)methanone has a molecular weight of 453.45 g/mol, XLogP of 4.85, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-dihydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]-2-pyridin-2-ylpyrrol-3-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 136609242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).