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

C29H28N2O3 — CID 110547946

IUPAC3-(3,4-dihydro-2H-quinolin-1-yl)-1-(2,4-dimethylphenyl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
SMILESCCOc1ccc(C2=C(N3CCCc4ccccc43)C(=O)N(c3ccc(C)cc3C)C2=O)cc1
InChIInChI=1S/C29H28N2O3/c1-4-34-23-14-12-22(13-15-23)26-27(30-17-7-9-21-8-5-6-10-25(21)30)29(33)31(28(26)32)24-16-11-19(2)18-20(24)3/h5-6,8,10-16,18H,4,7,9,17H2,1-3H3
InChIKeyHSBQJOHQDPCJBG-UHFFFAOYSA-N
MW452.55 g/mol
LogP5.44
Rot. Bonds5

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

3-(3,4-dihydro-2H-quinolin-1-yl)-1-(2,4-dimethylphenyl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione (PubChem CID 110547946) has the molecular formula C29H28N2O3 and a molecular weight of 452.55 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-quinolin-1-yl)-1-(2,4-dimethylphenyl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-quinolin-1-yl)-1-(2,4-dimethylphenyl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
PubChem CID110547946
Molecular FormulaC29H28N2O3
Molecular Weight452.55 g/mol
Exact Mass452.21
IUPAC Name3-(3,4-dihydro-2H-quinolin-1-yl)-1-(2,4-dimethylphenyl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
SMILESCCOc1ccc(C2=C(N3CCCc4ccccc43)C(=O)N(c3ccc(C)cc3C)C2=O)cc1
InChIInChI=1S/C29H28N2O3/c1-4-34-23-14-12-22(13-15-23)26-27(30-17-7-9-21-8-5-6-10-25(21)30)29(33)31(28(26)32)24-16-11-19(2)18-20(24)3/h5-6,8,10-16,18H,4,7,9,17H2,1-3H3
InChIKeyHSBQJOHQDPCJBG-UHFFFAOYSA-N
XLogP5.44
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.55
LogP ≤ 55.44
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-(2,4-dimethylphenyl)-1-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110579664
3-(3,4-dihydro-2H-quinolin-1-yl)-4-(4-ethoxyphenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione
CID 110547250
3-(3,4-dihydro-2H-quinolin-1-yl)-4-(4-methylphenyl)-1-phenylpyrrole-2,5-dione
CID 110573925
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
3-(3,4-dihydro-2H-quinolin-1-yl)-4-(4-methylphenyl)-1-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110574156
1-(2,4-dimethylphenyl)-3-(3,5-dimethylpiperidin-1-yl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110547933
3-(2,3-dihydroindol-1-yl)-1-[4-(dimethylamino)phenyl]-4-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110546160
3-(3,4-dihydro-2H-quinolin-1-yl)-1,4-bis(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557315
3-(2,3-dihydroindol-1-yl)-1-(2,3-dimethylphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573827
1-(2,4-dimethylphenyl)-3-(4-ethoxyphenyl)-4-hydroxypyrrole-2,5-dione
CID 110583379
3-(2,3-dihydroindol-1-yl)-1-(3,5-dimethylphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573345

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-quinolin-1-yl)-1-(2,4-dimethylphenyl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dihydro-2H-quinolin-1-yl)-1-(2,4-dimethylphenyl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione (CID 110547946) is 3-(3,4-dihydro-2H-quinolin-1-yl)-1-(2,4-dimethylphenyl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dihydro-2H-quinolin-1-yl)-1-(2,4-dimethylphenyl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dihydro-2H-quinolin-1-yl)-1-(2,4-dimethylphenyl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione is CCOc1ccc(C2=C(N3CCCc4ccccc43)C(=O)N(c3ccc(C)cc3C)C2=O)cc1.
What is the InChIKey of 3-(3,4-dihydro-2H-quinolin-1-yl)-1-(2,4-dimethylphenyl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione?
The InChIKey is HSBQJOHQDPCJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O3/c1-4-34-23-14-12-22(13-15-23)26-27(30-17-7-9-21-8-5-6-10-25(21)30)29(33)31(28(26)32)24-16-11-19(2)18-20(24)3/h5-6,8,10-16,18H,4,7,9,17H2,1-3H3.
What are the key properties of 3-(3,4-dihydro-2H-quinolin-1-yl)-1-(2,4-dimethylphenyl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione?
3-(3,4-dihydro-2H-quinolin-1-yl)-1-(2,4-dimethylphenyl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione has a molecular weight of 452.55 g/mol, XLogP of 5.44, 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)-1-(2,4-dimethylphenyl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110547946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).