3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-ethoxyphenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione

C27H23FN2O3 — CID 110547239

IUPAC3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-ethoxyphenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione
SMILESCCOc1ccc(C2=C(N3CCc4ccccc4C3)C(=O)N(c3cccc(F)c3)C2=O)cc1
InChIInChI=1S/C27H23FN2O3/c1-2-33-23-12-10-19(11-13-23)24-25(29-15-14-18-6-3-4-7-20(18)17-29)27(32)30(26(24)31)22-9-5-8-21(28)16-22/h3-13,16H,2,14-15,17H2,1H3
InChIKeyKBHUZUWYORMDEW-UHFFFAOYSA-N
MW442.49 g/mol
LogP4.57
Rot. Bonds5

About 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-ethoxyphenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione

3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-ethoxyphenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione (PubChem CID 110547239) has the molecular formula C27H23FN2O3 and a molecular weight of 442.49 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-ethoxyphenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-ethoxyphenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione
PubChem CID110547239
Molecular FormulaC27H23FN2O3
Molecular Weight442.49 g/mol
Exact Mass442.17
IUPAC Name3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-ethoxyphenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione
SMILESCCOc1ccc(C2=C(N3CCc4ccccc4C3)C(=O)N(c3cccc(F)c3)C2=O)cc1
InChIInChI=1S/C27H23FN2O3/c1-2-33-23-12-10-19(11-13-23)24-25(29-15-14-18-6-3-4-7-20(18)17-29)27(32)30(26(24)31)22-9-5-8-21(28)16-22/h3-13,16H,2,14-15,17H2,1H3
InChIKeyKBHUZUWYORMDEW-UHFFFAOYSA-N
XLogP4.57
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 54.57
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

3-(3,4-dihydro-2H-quinolin-1-yl)-4-(4-ethoxyphenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione
CID 110547250
3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-methylphenyl)-1-(3-propoxyphenyl)pyrrole-2,5-dione
CID 110571504
3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110544859
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(3-fluorophenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110566611
3-(2,6-dimethylmorpholin-4-yl)-4-(4-ethoxyphenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione
CID 110547241
1-(3-fluorophenyl)-3-(4-propoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110577233
3-(4-chlorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(3-methoxyphenyl)pyrrole-2,5-dione
CID 110569029
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(3-ethoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552072
3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-ethoxyphenyl)-1-[(2-fluorophenyl)methyl]pyrrole-2,5-dione
CID 110546952
3-(4-ethoxyanilino)-1-(3-fluorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110586669
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-ethoxyphenyl)-4-phenylpyrrole-2,5-dione
CID 110560543
3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-ethoxyphenyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione
CID 110546284

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-ethoxyphenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-ethoxyphenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione (CID 110547239) is 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-ethoxyphenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-ethoxyphenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-ethoxyphenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione is CCOc1ccc(C2=C(N3CCc4ccccc4C3)C(=O)N(c3cccc(F)c3)C2=O)cc1.
What is the InChIKey of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-ethoxyphenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione?
The InChIKey is KBHUZUWYORMDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN2O3/c1-2-33-23-12-10-19(11-13-23)24-25(29-15-14-18-6-3-4-7-20(18)17-29)27(32)30(26(24)31)22-9-5-8-21(28)16-22/h3-13,16H,2,14-15,17H2,1H3.
What are the key properties of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-ethoxyphenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione?
3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-ethoxyphenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione has a molecular weight of 442.49 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-ethoxyphenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110547239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).