1-[(4-fluorophenyl)methyl]-3-[4-(2-methylpropoxy)phenyl]-4-pyrrolidin-1-ylpyrrole-2,5-dione

C25H27FN2O3 — CID 110551464

IUPAC1-[(4-fluorophenyl)methyl]-3-[4-(2-methylpropoxy)phenyl]-4-pyrrolidin-1-ylpyrrole-2,5-dione
SMILESCC(C)COc1ccc(C2=C(N3CCCC3)C(=O)N(Cc3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C25H27FN2O3/c1-17(2)16-31-21-11-7-19(8-12-21)22-23(27-13-3-4-14-27)25(30)28(24(22)29)15-18-5-9-20(26)10-6-18/h5-12,17H,3-4,13-16H2,1-2H3
InChIKeySSDWEPPRNGXEKA-UHFFFAOYSA-N
MW422.50 g/mol
LogP4.24
Rot. Bonds7

About 1-[(4-fluorophenyl)methyl]-3-[4-(2-methylpropoxy)phenyl]-4-pyrrolidin-1-ylpyrrole-2,5-dione

1-[(4-fluorophenyl)methyl]-3-[4-(2-methylpropoxy)phenyl]-4-pyrrolidin-1-ylpyrrole-2,5-dione (PubChem CID 110551464) has the molecular formula C25H27FN2O3 and a molecular weight of 422.50 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-[4-(2-methylpropoxy)phenyl]-4-pyrrolidin-1-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-[4-(2-methylpropoxy)phenyl]-4-pyrrolidin-1-ylpyrrole-2,5-dione
PubChem CID110551464
Molecular FormulaC25H27FN2O3
Molecular Weight422.50 g/mol
Exact Mass422.20
IUPAC Name1-[(4-fluorophenyl)methyl]-3-[4-(2-methylpropoxy)phenyl]-4-pyrrolidin-1-ylpyrrole-2,5-dione
SMILESCC(C)COc1ccc(C2=C(N3CCCC3)C(=O)N(Cc3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C25H27FN2O3/c1-17(2)16-31-21-11-7-19(8-12-21)22-23(27-13-3-4-14-27)25(30)28(24(22)29)15-18-5-9-20(26)10-6-18/h5-12,17H,3-4,13-16H2,1-2H3
InChIKeySSDWEPPRNGXEKA-UHFFFAOYSA-N
XLogP4.24
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-fluorophenyl)methyl]-3-(4-methylpiperazin-1-yl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551466
1-benzyl-3-(4-methylpiperazin-1-yl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551129
1-[(4-methylphenyl)methyl]-3-(3-methylpiperidin-1-yl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110550998
3-[4-(2-methylpropoxy)phenyl]-1-(pyridin-2-ylmethyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110551062
3-(3,4-dimethylphenyl)-1-[(4-fluorophenyl)methyl]-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110549212
1-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110556628
3-(4-ethylpiperazin-1-yl)-4-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione
CID 110544101
3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)-1-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110545402
3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110543269
1-[2-(4-fluorophenyl)ethyl]-3-(4-methoxyphenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110555785
3-[4-(2-methylpropoxy)phenyl]-1-(2-methylpropyl)-4-morpholin-4-ylpyrrole-2,5-dione
CID 110551489
3-(4-ethylpiperazin-1-yl)-1-(4-fluorophenyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551664

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[4-(2-methylpropoxy)phenyl]-4-pyrrolidin-1-ylpyrrole-2,5-dione?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[4-(2-methylpropoxy)phenyl]-4-pyrrolidin-1-ylpyrrole-2,5-dione (CID 110551464) is 1-[(4-fluorophenyl)methyl]-3-[4-(2-methylpropoxy)phenyl]-4-pyrrolidin-1-ylpyrrole-2,5-dione.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-[4-(2-methylpropoxy)phenyl]-4-pyrrolidin-1-ylpyrrole-2,5-dione?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-[4-(2-methylpropoxy)phenyl]-4-pyrrolidin-1-ylpyrrole-2,5-dione is CC(C)COc1ccc(C2=C(N3CCCC3)C(=O)N(Cc3ccc(F)cc3)C2=O)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-[4-(2-methylpropoxy)phenyl]-4-pyrrolidin-1-ylpyrrole-2,5-dione?
The InChIKey is SSDWEPPRNGXEKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O3/c1-17(2)16-31-21-11-7-19(8-12-21)22-23(27-13-3-4-14-27)25(30)28(24(22)29)15-18-5-9-20(26)10-6-18/h5-12,17H,3-4,13-16H2,1-2H3.
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-[4-(2-methylpropoxy)phenyl]-4-pyrrolidin-1-ylpyrrole-2,5-dione?
1-[(4-fluorophenyl)methyl]-3-[4-(2-methylpropoxy)phenyl]-4-pyrrolidin-1-ylpyrrole-2,5-dione has a molecular weight of 422.50 g/mol, XLogP of 4.24, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-[4-(2-methylpropoxy)phenyl]-4-pyrrolidin-1-ylpyrrole-2,5-dione is sourced from PubChem (CID 110551464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).