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

C21H18F3NO4 — CID 110584809

IUPAC3-hydroxy-4-[4-(2-methylpropoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione
SMILESCC(C)COc1ccc(C2=C(O)C(=O)N(c3ccc(C(F)(F)F)cc3)C2=O)cc1
InChIInChI=1S/C21H18F3NO4/c1-12(2)11-29-16-9-3-13(4-10-16)17-18(26)20(28)25(19(17)27)15-7-5-14(6-8-15)21(22,23)24/h3-10,12,26H,11H2,1-2H3
InChIKeyMEMRRTCVCUSSTN-UHFFFAOYSA-N
MW405.37 g/mol
LogP4.58
Rot. Bonds5

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

3-hydroxy-4-[4-(2-methylpropoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione (PubChem CID 110584809) has the molecular formula C21H18F3NO4 and a molecular weight of 405.37 g/mol. Its IUPAC name is 3-hydroxy-4-[4-(2-methylpropoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-hydroxy-4-[4-(2-methylpropoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione
PubChem CID110584809
Molecular FormulaC21H18F3NO4
Molecular Weight405.37 g/mol
Exact Mass405.12
IUPAC Name3-hydroxy-4-[4-(2-methylpropoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione
SMILESCC(C)COc1ccc(C2=C(O)C(=O)N(c3ccc(C(F)(F)F)cc3)C2=O)cc1
InChIInChI=1S/C21H18F3NO4/c1-12(2)11-29-16-9-3-13(4-10-16)17-18(26)20(28)25(19(17)27)15-7-5-14(6-8-15)21(22,23)24/h3-10,12,26H,11H2,1-2H3
InChIKeyMEMRRTCVCUSSTN-UHFFFAOYSA-N
XLogP4.58
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.37
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-1-[4-(4-methylpiperidin-1-yl)phenyl]-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110584701
3-(4-ethoxyphenyl)-4-hydroxy-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione
CID 110583267
1-(4-ethoxyphenyl)-3-hydroxy-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110582293
N-[4-[4-hydroxy-2,5-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]phenyl]acetamide
CID 110581405
1-(2,5-dimethoxyphenyl)-3-hydroxy-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110584768
1-(5-chloro-2-methylphenyl)-3-hydroxy-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110584765
4-[3-(4-ethoxyphenyl)-4-hydroxy-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110583383
3-chloro-4-(4-propan-2-yloxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110584545
3-hydroxy-1-phenyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110582432
3-hydroxy-4-(4-methoxyphenyl)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110580996
1-[4-(dimethylamino)phenyl]-3-hydroxy-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110582359
3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)-1-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110545402

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[4-(2-methylpropoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione?
The IUPAC name of 3-hydroxy-4-[4-(2-methylpropoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione (CID 110584809) is 3-hydroxy-4-[4-(2-methylpropoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-hydroxy-4-[4-(2-methylpropoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione?
The canonical SMILES for 3-hydroxy-4-[4-(2-methylpropoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione is CC(C)COc1ccc(C2=C(O)C(=O)N(c3ccc(C(F)(F)F)cc3)C2=O)cc1.
What is the InChIKey of 3-hydroxy-4-[4-(2-methylpropoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione?
The InChIKey is MEMRRTCVCUSSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3NO4/c1-12(2)11-29-16-9-3-13(4-10-16)17-18(26)20(28)25(19(17)27)15-7-5-14(6-8-15)21(22,23)24/h3-10,12,26H,11H2,1-2H3.
What are the key properties of 3-hydroxy-4-[4-(2-methylpropoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione?
3-hydroxy-4-[4-(2-methylpropoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione has a molecular weight of 405.37 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[4-(2-methylpropoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 110584809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).