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

C27H32N2O2 — CID 110578990

IUPAC3-(3,4-dihydro-2H-quinolin-1-yl)-4-(2,4-dimethylphenyl)-1-hexylpyrrole-2,5-dione
SMILESCCCCCCN1C(=O)C(c2ccc(C)cc2C)=C(N2CCCc3ccccc32)C1=O
InChIInChI=1S/C27H32N2O2/c1-4-5-6-9-16-29-26(30)24(22-15-14-19(2)18-20(22)3)25(27(29)31)28-17-10-12-21-11-7-8-13-23(21)28/h7-8,11,13-15,18H,4-6,9-10,12,16-17H2,1-3H3
InChIKeyYFPZFIDZKNUTHB-UHFFFAOYSA-N
MW416.57 g/mol
LogP5.42
Rot. Bonds7

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

3-(3,4-dihydro-2H-quinolin-1-yl)-4-(2,4-dimethylphenyl)-1-hexylpyrrole-2,5-dione (PubChem CID 110578990) has the molecular formula C27H32N2O2 and a molecular weight of 416.57 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-quinolin-1-yl)-4-(2,4-dimethylphenyl)-1-hexylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-quinolin-1-yl)-4-(2,4-dimethylphenyl)-1-hexylpyrrole-2,5-dione
PubChem CID110578990
Molecular FormulaC27H32N2O2
Molecular Weight416.57 g/mol
Exact Mass416.25
IUPAC Name3-(3,4-dihydro-2H-quinolin-1-yl)-4-(2,4-dimethylphenyl)-1-hexylpyrrole-2,5-dione
SMILESCCCCCCN1C(=O)C(c2ccc(C)cc2C)=C(N2CCCc3ccccc32)C1=O
InChIInChI=1S/C27H32N2O2/c1-4-5-6-9-16-29-26(30)24(22-15-14-19(2)18-20(22)3)25(27(29)31)28-17-10-12-21-11-7-8-13-23(21)28/h7-8,11,13-15,18H,4-6,9-10,12,16-17H2,1-3H3
InChIKeyYFPZFIDZKNUTHB-UHFFFAOYSA-N
XLogP5.42
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.57
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2-phenylethyl)pyrrole-2,5-dione
CID 110578060
1-decyl-3-(3,4-dihydro-2H-quinolin-1-yl)-4-phenylpyrrole-2,5-dione
CID 110560027
3-(3,4-dihydro-2H-quinolin-1-yl)-1-hexyl-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110566334
3-(2,4-dimethylphenyl)-1-hexyl-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione
CID 110578980
1-benzyl-3-(2,3-dihydroindol-1-yl)-4-(2,4-dimethylphenyl)pyrrole-2,5-dione
CID 110578391
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-(2,4-dichlorophenyl)-4-(3,4-dihydro-2H-quinolin-1-yl)-1-propylpyrrole-2,5-dione
CID 110568157
1-butyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,4-dimethylphenyl)pyrrole-2,5-dione
CID 110578445
3-(3,4-dihydro-2H-quinolin-1-yl)-4-(2,4-dimethylphenyl)-1-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110579664
N-[4-[4-(3,4-dihydro-2H-quinolin-1-yl)-2,5-dioxo-1-pentylpyrrol-3-yl]phenyl]acetamide
CID 110562563
1-[(2-chlorophenyl)methyl]-3-(2,3-dihydroindol-1-yl)-4-(2,4-dimethylphenyl)pyrrole-2,5-dione
CID 110578146

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-quinolin-1-yl)-4-(2,4-dimethylphenyl)-1-hexylpyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dihydro-2H-quinolin-1-yl)-4-(2,4-dimethylphenyl)-1-hexylpyrrole-2,5-dione (CID 110578990) is 3-(3,4-dihydro-2H-quinolin-1-yl)-4-(2,4-dimethylphenyl)-1-hexylpyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dihydro-2H-quinolin-1-yl)-4-(2,4-dimethylphenyl)-1-hexylpyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dihydro-2H-quinolin-1-yl)-4-(2,4-dimethylphenyl)-1-hexylpyrrole-2,5-dione is CCCCCCN1C(=O)C(c2ccc(C)cc2C)=C(N2CCCc3ccccc32)C1=O.
What is the InChIKey of 3-(3,4-dihydro-2H-quinolin-1-yl)-4-(2,4-dimethylphenyl)-1-hexylpyrrole-2,5-dione?
The InChIKey is YFPZFIDZKNUTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O2/c1-4-5-6-9-16-29-26(30)24(22-15-14-19(2)18-20(22)3)25(27(29)31)28-17-10-12-21-11-7-8-13-23(21)28/h7-8,11,13-15,18H,4-6,9-10,12,16-17H2,1-3H3.
What are the key properties of 3-(3,4-dihydro-2H-quinolin-1-yl)-4-(2,4-dimethylphenyl)-1-hexylpyrrole-2,5-dione?
3-(3,4-dihydro-2H-quinolin-1-yl)-4-(2,4-dimethylphenyl)-1-hexylpyrrole-2,5-dione has a molecular weight of 416.57 g/mol, XLogP of 5.42, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-quinolin-1-yl)-4-(2,4-dimethylphenyl)-1-hexylpyrrole-2,5-dione is sourced from PubChem (CID 110578990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).