3-(4-chlorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione

C26H20ClFN2O2 — CID 110569941

IUPAC3-(4-chlorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione
SMILESO=C1C(c2ccc(Cl)cc2)=C(N2CCc3ccccc3C2)C(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C26H20ClFN2O2/c27-21-9-7-19(8-10-21)23-24(29-14-13-18-3-1-2-4-20(18)16-29)26(32)30(25(23)31)15-17-5-11-22(28)12-6-17/h1-12H,13-16H2
InChIKeyJFAGEEAZHHNICE-UHFFFAOYSA-N
MW446.91 g/mol
LogP4.82
Rot. Bonds4

About 3-(4-chlorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione

3-(4-chlorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione (PubChem CID 110569941) has the molecular formula C26H20ClFN2O2 and a molecular weight of 446.91 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione
PubChem CID110569941
Molecular FormulaC26H20ClFN2O2
Molecular Weight446.91 g/mol
Exact Mass446.12
IUPAC Name3-(4-chlorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione
SMILESO=C1C(c2ccc(Cl)cc2)=C(N2CCc3ccccc3C2)C(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C26H20ClFN2O2/c27-21-9-7-19(8-10-21)23-24(29-14-13-18-3-1-2-4-20(18)16-29)26(32)30(25(23)31)15-17-5-11-22(28)12-6-17/h1-12H,13-16H2
InChIKeyJFAGEEAZHHNICE-UHFFFAOYSA-N
XLogP4.82
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.91
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(4-chlorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110543392
3-(4-chlorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-propylpyrrole-2,5-dione
CID 110569596
3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-methoxyphenyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione
CID 110555945
3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-ethoxyphenyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione
CID 110546284
1-(4-chloro-2-methylphenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110545674
3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-ethoxyphenyl)-1-[(2-fluorophenyl)methyl]pyrrole-2,5-dione
CID 110546952
3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2-methoxyphenyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione
CID 110565520
3-(4-chlorophenyl)-4-(2,3-dihydroindol-1-yl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione
CID 110569294
3-anilino-4-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione
CID 110599440
3-(4-ethylpiperazin-1-yl)-4-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione
CID 110544101
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(4-fluorophenyl)ethyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110565364
3-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione
CID 110544103

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione?
The IUPAC name of 3-(4-chlorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione (CID 110569941) is 3-(4-chlorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-chlorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione?
The canonical SMILES for 3-(4-chlorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione is O=C1C(c2ccc(Cl)cc2)=C(N2CCc3ccccc3C2)C(=O)N1Cc1ccc(F)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione?
The InChIKey is JFAGEEAZHHNICE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClFN2O2/c27-21-9-7-19(8-10-21)23-24(29-14-13-18-3-1-2-4-20(18)16-29)26(32)30(25(23)31)15-17-5-11-22(28)12-6-17/h1-12H,13-16H2.
What are the key properties of 3-(4-chlorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione?
3-(4-chlorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione has a molecular weight of 446.91 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione is sourced from PubChem (CID 110569941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).