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

C27H23FN2O3 — CID 110547250

IUPAC3-(3,4-dihydro-2H-quinolin-1-yl)-4-(4-ethoxyphenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione
SMILESCCOc1ccc(C2=C(N3CCCc4ccccc43)C(=O)N(c3cccc(F)c3)C2=O)cc1
InChIInChI=1S/C27H23FN2O3/c1-2-33-22-14-12-19(13-15-22)24-25(29-16-6-8-18-7-3-4-11-23(18)29)27(32)30(26(24)31)21-10-5-9-20(28)17-21/h3-5,7,9-15,17H,2,6,8,16H2,1H3
InChIKeyGPTPEAVCOJXLFC-UHFFFAOYSA-N
MW442.49 g/mol
LogP4.96
Rot. Bonds5

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

3-(3,4-dihydro-2H-quinolin-1-yl)-4-(4-ethoxyphenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione (PubChem CID 110547250) has the molecular formula C27H23FN2O3 and a molecular weight of 442.49 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-quinolin-1-yl)-4-(4-ethoxyphenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-quinolin-1-yl)-4-(4-ethoxyphenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione
PubChem CID110547250
Molecular FormulaC27H23FN2O3
Molecular Weight442.49 g/mol
Exact Mass442.17
IUPAC Name3-(3,4-dihydro-2H-quinolin-1-yl)-4-(4-ethoxyphenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione
SMILESCCOc1ccc(C2=C(N3CCCc4ccccc43)C(=O)N(c3cccc(F)c3)C2=O)cc1
InChIInChI=1S/C27H23FN2O3/c1-2-33-22-14-12-19(13-15-22)24-25(29-16-6-8-18-7-3-4-11-23(18)29)27(32)30(26(24)31)21-10-5-9-20(28)17-21/h3-5,7,9-15,17H,2,6,8,16H2,1H3
InChIKeyGPTPEAVCOJXLFC-UHFFFAOYSA-N
XLogP4.96
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 ≤ 54.96
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)-1-(3-fluorophenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557064
3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-ethoxyphenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione
CID 110547239
3-(3,4-dihydro-2H-quinolin-1-yl)-1-(2,4-dimethylphenyl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110547946
3-(3,4-dihydro-2H-quinolin-1-yl)-1-(4-ethylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110544966
3-(3,4-dihydro-2H-quinolin-1-yl)-1-[3-(dimethylamino)phenyl]-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110545903
3-(3,4-dihydro-2H-quinolin-1-yl)-1,4-bis(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557315
3-(3,4-dihydro-2H-quinolin-1-yl)-4-(2,4-dimethylphenyl)-1-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110579664
3-(3,4-dihydro-2H-quinolin-1-yl)-1-[3-(dimethylamino)phenyl]-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110558151
3-(3,4-dihydro-2H-quinolin-1-yl)-4-(4-methylphenyl)-1-phenylpyrrole-2,5-dione
CID 110573925
3-(2,3-dihydroindol-1-yl)-1-[4-(dimethylamino)phenyl]-4-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110546160
1-butyl-3-(3,4-dihydro-2H-quinolin-1-yl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110546556
1-benzyl-3-(3,4-dihydro-2H-quinolin-1-yl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110546487

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-quinolin-1-yl)-4-(4-ethoxyphenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dihydro-2H-quinolin-1-yl)-4-(4-ethoxyphenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione (CID 110547250) is 3-(3,4-dihydro-2H-quinolin-1-yl)-4-(4-ethoxyphenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dihydro-2H-quinolin-1-yl)-4-(4-ethoxyphenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dihydro-2H-quinolin-1-yl)-4-(4-ethoxyphenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione is CCOc1ccc(C2=C(N3CCCc4ccccc43)C(=O)N(c3cccc(F)c3)C2=O)cc1.
What is the InChIKey of 3-(3,4-dihydro-2H-quinolin-1-yl)-4-(4-ethoxyphenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione?
The InChIKey is GPTPEAVCOJXLFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN2O3/c1-2-33-22-14-12-19(13-15-22)24-25(29-16-6-8-18-7-3-4-11-23(18)29)27(32)30(26(24)31)21-10-5-9-20(28)17-21/h3-5,7,9-15,17H,2,6,8,16H2,1H3.
What are the key properties of 3-(3,4-dihydro-2H-quinolin-1-yl)-4-(4-ethoxyphenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione?
3-(3,4-dihydro-2H-quinolin-1-yl)-4-(4-ethoxyphenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione has a molecular weight of 442.49 g/mol, XLogP of 4.96, 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-2H-quinolin-1-yl)-4-(4-ethoxyphenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110547250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).