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

C25H28N2O3 — CID 110546556

IUPAC1-butyl-3-(3,4-dihydro-2H-quinolin-1-yl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
SMILESCCCCN1C(=O)C(c2ccc(OCC)cc2)=C(N2CCCc3ccccc32)C1=O
InChIInChI=1S/C25H28N2O3/c1-3-5-16-27-24(28)22(19-12-14-20(15-13-19)30-4-2)23(25(27)29)26-17-8-10-18-9-6-7-11-21(18)26/h6-7,9,11-15H,3-5,8,10,16-17H2,1-2H3
InChIKeyDRTPQFKXBQAXLR-UHFFFAOYSA-N
MW404.51 g/mol
LogP4.42
Rot. Bonds7

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

1-butyl-3-(3,4-dihydro-2H-quinolin-1-yl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione (PubChem CID 110546556) has the molecular formula C25H28N2O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is 1-butyl-3-(3,4-dihydro-2H-quinolin-1-yl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-butyl-3-(3,4-dihydro-2H-quinolin-1-yl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
PubChem CID110546556
Molecular FormulaC25H28N2O3
Molecular Weight404.51 g/mol
Exact Mass404.21
IUPAC Name1-butyl-3-(3,4-dihydro-2H-quinolin-1-yl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
SMILESCCCCN1C(=O)C(c2ccc(OCC)cc2)=C(N2CCCc3ccccc32)C1=O
InChIInChI=1S/C25H28N2O3/c1-3-5-16-27-24(28)22(19-12-14-20(15-13-19)30-4-2)23(25(27)29)26-17-8-10-18-9-6-7-11-21(18)26/h6-7,9,11-15H,3-5,8,10,16-17H2,1-2H3
InChIKeyDRTPQFKXBQAXLR-UHFFFAOYSA-N
XLogP4.42
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 54.42
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-benzyl-3-(3,4-dihydro-2H-quinolin-1-yl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110546487
1-decyl-3-(3,4-dihydro-2H-quinolin-1-yl)-4-phenylpyrrole-2,5-dione
CID 110560027
3-(2,3-dihydroindol-1-yl)-4-(4-ethoxyphenyl)-1-(3-ethoxypropyl)pyrrole-2,5-dione
CID 110547121
N-[4-[4-(3,4-dihydro-2H-quinolin-1-yl)-2,5-dioxo-1-pentylpyrrol-3-yl]phenyl]acetamide
CID 110562563
1-(3-butoxypropyl)-3-(2,3-dihydroindol-1-yl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573052
3-(3,4-dihydro-2H-quinolin-1-yl)-4-(3,4-dimethylphenyl)-1-propylpyrrole-2,5-dione
CID 110548869
3-(2,3-dihydroindol-1-yl)-1-hexyl-4-phenylpyrrole-2,5-dione
CID 110559989
3-(3,4-dihydro-2H-quinolin-1-yl)-1-ethyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575216
3-(3,4-dihydro-2H-quinolin-1-yl)-4-(4-nitrophenyl)-1-propylpyrrole-2,5-dione
CID 110541325
1-[(4-chlorophenyl)methyl]-3-(2,3-dihydroindol-1-yl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110546253
3-(2,3-dihydroindol-1-yl)-4-phenyl-1-propylpyrrole-2,5-dione
CID 110559397
3-(3,4-dihydro-2H-quinolin-1-yl)-1-(2,4-dimethylphenyl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110547946

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(3,4-dihydro-2H-quinolin-1-yl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 1-butyl-3-(3,4-dihydro-2H-quinolin-1-yl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione (CID 110546556) is 1-butyl-3-(3,4-dihydro-2H-quinolin-1-yl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-butyl-3-(3,4-dihydro-2H-quinolin-1-yl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-butyl-3-(3,4-dihydro-2H-quinolin-1-yl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione is CCCCN1C(=O)C(c2ccc(OCC)cc2)=C(N2CCCc3ccccc32)C1=O.
What is the InChIKey of 1-butyl-3-(3,4-dihydro-2H-quinolin-1-yl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione?
The InChIKey is DRTPQFKXBQAXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O3/c1-3-5-16-27-24(28)22(19-12-14-20(15-13-19)30-4-2)23(25(27)29)26-17-8-10-18-9-6-7-11-21(18)26/h6-7,9,11-15H,3-5,8,10,16-17H2,1-2H3.
What are the key properties of 1-butyl-3-(3,4-dihydro-2H-quinolin-1-yl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione?
1-butyl-3-(3,4-dihydro-2H-quinolin-1-yl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione has a molecular weight of 404.51 g/mol, XLogP of 4.42, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(3,4-dihydro-2H-quinolin-1-yl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110546556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).