3-hydroxy-4-[4-(2-methylpropoxy)phenyl]-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione

C20H20N2O4 — CID 110584719

IUPAC3-hydroxy-4-[4-(2-methylpropoxy)phenyl]-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
SMILESCC(C)COc1ccc(C2=C(O)C(=O)N(Cc3cccnc3)C2=O)cc1
InChIInChI=1S/C20H20N2O4/c1-13(2)12-26-16-7-5-15(6-8-16)17-18(23)20(25)22(19(17)24)11-14-4-3-9-21-10-14/h3-10,13,23H,11-12H2,1-2H3
InChIKeyCBCGSDILNRHQQJ-UHFFFAOYSA-N
MW352.39 g/mol
LogP2.95
Rot. Bonds6

About 3-hydroxy-4-[4-(2-methylpropoxy)phenyl]-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione

3-hydroxy-4-[4-(2-methylpropoxy)phenyl]-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione (PubChem CID 110584719) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is 3-hydroxy-4-[4-(2-methylpropoxy)phenyl]-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-hydroxy-4-[4-(2-methylpropoxy)phenyl]-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
PubChem CID110584719
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name3-hydroxy-4-[4-(2-methylpropoxy)phenyl]-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
SMILESCC(C)COc1ccc(C2=C(O)C(=O)N(Cc3cccnc3)C2=O)cc1
InChIInChI=1S/C20H20N2O4/c1-13(2)12-26-16-7-5-15(6-8-16)17-18(23)20(25)22(19(17)24)11-14-4-3-9-21-10-14/h3-10,13,23H,11-12H2,1-2H3
InChIKeyCBCGSDILNRHQQJ-UHFFFAOYSA-N
XLogP2.95
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(2,6-dimethylmorpholin-4-yl)-4-[4-(2-methylpropoxy)phenyl]-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110551085
3-(2-hydroxyethylsulfanyl)-4-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110556124
3-hydroxy-4-[4-(2-methylpropoxy)phenyl]-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110584735
3-benzylsulfanyl-4-(4-propan-2-yloxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110575033
3-[2-hydroxyethyl(methyl)amino]-4-(4-propan-2-yloxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110575021
3-(4-methoxyanilino)-4-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110592736
3-(4-ethoxyanilino)-4-phenyl-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110594416
3-(4-fluorophenyl)-4-propan-2-ylsulfanyl-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110543556
3-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110556096
3-[benzyl(methyl)amino]-4-(4-propoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110576526
1-benzyl-3-(4-methylpiperazin-1-yl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551129
1-benzyl-3-hydroxy-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110581977

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[4-(2-methylpropoxy)phenyl]-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione?
The IUPAC name of 3-hydroxy-4-[4-(2-methylpropoxy)phenyl]-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione (CID 110584719) is 3-hydroxy-4-[4-(2-methylpropoxy)phenyl]-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-hydroxy-4-[4-(2-methylpropoxy)phenyl]-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-hydroxy-4-[4-(2-methylpropoxy)phenyl]-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione is CC(C)COc1ccc(C2=C(O)C(=O)N(Cc3cccnc3)C2=O)cc1.
What is the InChIKey of 3-hydroxy-4-[4-(2-methylpropoxy)phenyl]-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione?
The InChIKey is CBCGSDILNRHQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-13(2)12-26-16-7-5-15(6-8-16)17-18(23)20(25)22(19(17)24)11-14-4-3-9-21-10-14/h3-10,13,23H,11-12H2,1-2H3.
What are the key properties of 3-hydroxy-4-[4-(2-methylpropoxy)phenyl]-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione?
3-hydroxy-4-[4-(2-methylpropoxy)phenyl]-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione has a molecular weight of 352.39 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[4-(2-methylpropoxy)phenyl]-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione is sourced from PubChem (CID 110584719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).