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

C25H24N2O6 — CID 90933907

IUPAC1-[4,5-dihydroxy-2-(2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrol-3-yl]-3-hydroxy-2,2-dimethylpropan-1-one
SMILESCOc1ccccc1-c1c(C(=O)C(C)(C)CO)c(O)c(O)n1-c1ccc(-c2ccon2)cc1
InChIInChI=1S/C25H24N2O6/c1-25(2,14-28)23(30)20-21(17-6-4-5-7-19(17)32-3)27(24(31)22(20)29)16-10-8-15(9-11-16)18-12-13-33-26-18/h4-13,28-29,31H,14H2,1-3H3
InChIKeyBMONQWQPSAKAHA-UHFFFAOYSA-N
MW448.48 g/mol
LogP4.42
Rot. Bonds7

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

1-[4,5-dihydroxy-2-(2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrol-3-yl]-3-hydroxy-2,2-dimethylpropan-1-one (PubChem CID 90933907) has the molecular formula C25H24N2O6 and a molecular weight of 448.48 g/mol. Its IUPAC name is 1-[4,5-dihydroxy-2-(2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrol-3-yl]-3-hydroxy-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4,5-dihydroxy-2-(2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrol-3-yl]-3-hydroxy-2,2-dimethylpropan-1-one
PubChem CID90933907
Molecular FormulaC25H24N2O6
Molecular Weight448.48 g/mol
Exact Mass448.16
IUPAC Name1-[4,5-dihydroxy-2-(2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrol-3-yl]-3-hydroxy-2,2-dimethylpropan-1-one
SMILESCOc1ccccc1-c1c(C(=O)C(C)(C)CO)c(O)c(O)n1-c1ccc(-c2ccon2)cc1
InChIInChI=1S/C25H24N2O6/c1-25(2,14-28)23(30)20-21(17-6-4-5-7-19(17)32-3)27(24(31)22(20)29)16-10-8-15(9-11-16)18-12-13-33-26-18/h4-13,28-29,31H,14H2,1-3H3
InChIKeyBMONQWQPSAKAHA-UHFFFAOYSA-N
XLogP4.42
TPSA117.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4,5-dihydroxy-2-(2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrol-3-yl]-3-hydroxy-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4,5-dihydroxy-2-(2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrol-3-yl]-3-hydroxy-2,2-dimethylpropan-1-one (CID 90933907) is 1-[4,5-dihydroxy-2-(2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrol-3-yl]-3-hydroxy-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4,5-dihydroxy-2-(2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrol-3-yl]-3-hydroxy-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4,5-dihydroxy-2-(2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrol-3-yl]-3-hydroxy-2,2-dimethylpropan-1-one is COc1ccccc1-c1c(C(=O)C(C)(C)CO)c(O)c(O)n1-c1ccc(-c2ccon2)cc1.
What is the InChIKey of 1-[4,5-dihydroxy-2-(2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrol-3-yl]-3-hydroxy-2,2-dimethylpropan-1-one?
The InChIKey is BMONQWQPSAKAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O6/c1-25(2,14-28)23(30)20-21(17-6-4-5-7-19(17)32-3)27(24(31)22(20)29)16-10-8-15(9-11-16)18-12-13-33-26-18/h4-13,28-29,31H,14H2,1-3H3.
What are the key properties of 1-[4,5-dihydroxy-2-(2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrol-3-yl]-3-hydroxy-2,2-dimethylpropan-1-one?
1-[4,5-dihydroxy-2-(2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrol-3-yl]-3-hydroxy-2,2-dimethylpropan-1-one has a molecular weight of 448.48 g/mol, XLogP of 4.42, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,5-dihydroxy-2-(2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrol-3-yl]-3-hydroxy-2,2-dimethylpropan-1-one is sourced from PubChem (CID 90933907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).