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

C27H23N3O4 — CID 110540932

IUPAC3-(3,4-dihydro-2H-quinolin-1-yl)-4-(4-nitrophenyl)-1-(2-phenylethyl)pyrrole-2,5-dione
SMILESO=C1C(c2ccc([N+](=O)[O-])cc2)=C(N2CCCc3ccccc32)C(=O)N1CCc1ccccc1
InChIInChI=1S/C27H23N3O4/c31-26-24(21-12-14-22(15-13-21)30(33)34)25(28-17-6-10-20-9-4-5-11-23(20)28)27(32)29(26)18-16-19-7-2-1-3-8-19/h1-5,7-9,11-15H,6,10,16-18H2
InChIKeyQHTGQQDEAYMIHO-UHFFFAOYSA-N
MW453.50 g/mol
LogP4.37
Rot. Bonds6

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

3-(3,4-dihydro-2H-quinolin-1-yl)-4-(4-nitrophenyl)-1-(2-phenylethyl)pyrrole-2,5-dione (PubChem CID 110540932) has the molecular formula C27H23N3O4 and a molecular weight of 453.50 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-quinolin-1-yl)-4-(4-nitrophenyl)-1-(2-phenylethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-quinolin-1-yl)-4-(4-nitrophenyl)-1-(2-phenylethyl)pyrrole-2,5-dione
PubChem CID110540932
Molecular FormulaC27H23N3O4
Molecular Weight453.50 g/mol
Exact Mass453.17
IUPAC Name3-(3,4-dihydro-2H-quinolin-1-yl)-4-(4-nitrophenyl)-1-(2-phenylethyl)pyrrole-2,5-dione
SMILESO=C1C(c2ccc([N+](=O)[O-])cc2)=C(N2CCCc3ccccc32)C(=O)N1CCc1ccccc1
InChIInChI=1S/C27H23N3O4/c31-26-24(21-12-14-22(15-13-21)30(33)34)25(28-17-6-10-20-9-4-5-11-23(20)28)27(32)29(26)18-16-19-7-2-1-3-8-19/h1-5,7-9,11-15H,6,10,16-18H2
InChIKeyQHTGQQDEAYMIHO-UHFFFAOYSA-N
XLogP4.37
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 54.37
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-propylpyrrole-2,5-dione
CID 110541325
3-(3,4-dihydro-2H-quinolin-1-yl)-1-(2-methylpropyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541724
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-(4-nitrophenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110541189
3-(3,4-dihydro-2H-quinolin-1-yl)-4-(2,4-dimethylphenyl)-1-(2-phenylethyl)pyrrole-2,5-dione
CID 110578060
3-(2,3-dihydroindol-1-yl)-1-(furan-2-ylmethyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541099
1-decyl-3-(3,4-dihydro-2H-quinolin-1-yl)-4-phenylpyrrole-2,5-dione
CID 110560027
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-(3,4-dimethylphenyl)-1-propylpyrrole-2,5-dione
CID 110548869
3-(2,3-dihydroindol-1-yl)-4-(4-nitrophenyl)-1-propan-2-ylpyrrole-2,5-dione
CID 110541948
1-cycloheptyl-3-(2,3-dihydroindol-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541532
1-cyclooctyl-3-(2,3-dihydroindol-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541557

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-quinolin-1-yl)-4-(4-nitrophenyl)-1-(2-phenylethyl)pyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dihydro-2H-quinolin-1-yl)-4-(4-nitrophenyl)-1-(2-phenylethyl)pyrrole-2,5-dione (CID 110540932) is 3-(3,4-dihydro-2H-quinolin-1-yl)-4-(4-nitrophenyl)-1-(2-phenylethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dihydro-2H-quinolin-1-yl)-4-(4-nitrophenyl)-1-(2-phenylethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dihydro-2H-quinolin-1-yl)-4-(4-nitrophenyl)-1-(2-phenylethyl)pyrrole-2,5-dione is O=C1C(c2ccc([N+](=O)[O-])cc2)=C(N2CCCc3ccccc32)C(=O)N1CCc1ccccc1.
What is the InChIKey of 3-(3,4-dihydro-2H-quinolin-1-yl)-4-(4-nitrophenyl)-1-(2-phenylethyl)pyrrole-2,5-dione?
The InChIKey is QHTGQQDEAYMIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O4/c31-26-24(21-12-14-22(15-13-21)30(33)34)25(28-17-6-10-20-9-4-5-11-23(20)28)27(32)29(26)18-16-19-7-2-1-3-8-19/h1-5,7-9,11-15H,6,10,16-18H2.
What are the key properties of 3-(3,4-dihydro-2H-quinolin-1-yl)-4-(4-nitrophenyl)-1-(2-phenylethyl)pyrrole-2,5-dione?
3-(3,4-dihydro-2H-quinolin-1-yl)-4-(4-nitrophenyl)-1-(2-phenylethyl)pyrrole-2,5-dione has a molecular weight of 453.50 g/mol, XLogP of 4.37, 6 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-(2-phenylethyl)pyrrole-2,5-dione is sourced from PubChem (CID 110540932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).