3-(3,4-dihydro-2H-quinolin-1-yl)-4-(4-nitrophenyl)-1-propylpyrrole-2,5-dione

C22H21N3O4 — CID 110541325

IUPAC3-(3,4-dihydro-2H-quinolin-1-yl)-4-(4-nitrophenyl)-1-propylpyrrole-2,5-dione
SMILESCCCN1C(=O)C(c2ccc([N+](=O)[O-])cc2)=C(N2CCCc3ccccc32)C1=O
InChIInChI=1S/C22H21N3O4/c1-2-13-24-21(26)19(16-9-11-17(12-10-16)25(28)29)20(22(24)27)23-14-5-7-15-6-3-4-8-18(15)23/h3-4,6,8-12H,2,5,7,13-14H2,1H3
InChIKeyTYTIUAXNCWSFCV-UHFFFAOYSA-N
MW391.43 g/mol
LogP3.54
Rot. Bonds5

About 3-(3,4-dihydro-2H-quinolin-1-yl)-4-(4-nitrophenyl)-1-propylpyrrole-2,5-dione

3-(3,4-dihydro-2H-quinolin-1-yl)-4-(4-nitrophenyl)-1-propylpyrrole-2,5-dione (PubChem CID 110541325) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-quinolin-1-yl)-4-(4-nitrophenyl)-1-propylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-quinolin-1-yl)-4-(4-nitrophenyl)-1-propylpyrrole-2,5-dione
PubChem CID110541325
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name3-(3,4-dihydro-2H-quinolin-1-yl)-4-(4-nitrophenyl)-1-propylpyrrole-2,5-dione
SMILESCCCN1C(=O)C(c2ccc([N+](=O)[O-])cc2)=C(N2CCCc3ccccc32)C1=O
InChIInChI=1S/C22H21N3O4/c1-2-13-24-21(26)19(16-9-11-17(12-10-16)25(28)29)20(22(24)27)23-14-5-7-15-6-3-4-8-18(15)23/h3-4,6,8-12H,2,5,7,13-14H2,1H3
InChIKeyTYTIUAXNCWSFCV-UHFFFAOYSA-N
XLogP3.54
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(3,4-dihydro-2H-quinolin-1-yl)-4-(4-nitrophenyl)-1-(2-phenylethyl)pyrrole-2,5-dione
CID 110540932
3-(3,4-dihydro-2H-quinolin-1-yl)-1-(2-methylpropyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541724
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-(2-morpholin-4-ylethyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541872
3-(2,3-dihydroindol-1-yl)-4-phenyl-1-propylpyrrole-2,5-dione
CID 110559397
1-decyl-3-(3,4-dihydro-2H-quinolin-1-yl)-4-phenylpyrrole-2,5-dione
CID 110560027
1-butyl-3-(3,4-dihydro-2H-quinolin-1-yl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110546556
3-(3,4-dihydro-2H-quinolin-1-yl)-1-ethyl-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110543774
3-(2,3-dihydroindol-1-yl)-4-(4-nitrophenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110541189
3-(2,3-dihydroindol-1-yl)-1-(furan-2-ylmethyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541099
N-[4-[4-(3,4-dihydro-2H-quinolin-1-yl)-2,5-dioxo-1-pentylpyrrol-3-yl]phenyl]acetamide
CID 110562563
3-[4-(2-methoxyphenyl)piperazin-1-yl]-4-(4-nitrophenyl)-1-propylpyrrole-2,5-dione
CID 110541318

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-quinolin-1-yl)-4-(4-nitrophenyl)-1-propylpyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dihydro-2H-quinolin-1-yl)-4-(4-nitrophenyl)-1-propylpyrrole-2,5-dione (CID 110541325) is 3-(3,4-dihydro-2H-quinolin-1-yl)-4-(4-nitrophenyl)-1-propylpyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dihydro-2H-quinolin-1-yl)-4-(4-nitrophenyl)-1-propylpyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dihydro-2H-quinolin-1-yl)-4-(4-nitrophenyl)-1-propylpyrrole-2,5-dione is CCCN1C(=O)C(c2ccc([N+](=O)[O-])cc2)=C(N2CCCc3ccccc32)C1=O.
What is the InChIKey of 3-(3,4-dihydro-2H-quinolin-1-yl)-4-(4-nitrophenyl)-1-propylpyrrole-2,5-dione?
The InChIKey is TYTIUAXNCWSFCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-2-13-24-21(26)19(16-9-11-17(12-10-16)25(28)29)20(22(24)27)23-14-5-7-15-6-3-4-8-18(15)23/h3-4,6,8-12H,2,5,7,13-14H2,1H3.
What are the key properties of 3-(3,4-dihydro-2H-quinolin-1-yl)-4-(4-nitrophenyl)-1-propylpyrrole-2,5-dione?
3-(3,4-dihydro-2H-quinolin-1-yl)-4-(4-nitrophenyl)-1-propylpyrrole-2,5-dione has a molecular weight of 391.43 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-quinolin-1-yl)-4-(4-nitrophenyl)-1-propylpyrrole-2,5-dione is sourced from PubChem (CID 110541325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).