3-[4-(dimethylamino)anilino]-1-(3,4-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione

C26H24N4O4 — CID 110585554

IUPAC3-[4-(dimethylamino)anilino]-1-(3,4-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCc1ccc(N2C(=O)C(Nc3ccc(N(C)C)cc3)=C(c3ccc([N+](=O)[O-])cc3)C2=O)cc1C
InChIInChI=1S/C26H24N4O4/c1-16-5-10-22(15-17(16)2)29-25(31)23(18-6-11-21(12-7-18)30(33)34)24(26(29)32)27-19-8-13-20(14-9-19)28(3)4/h5-15,27H,1-4H3
InChIKeyHHVHJMGLAYPWLF-UHFFFAOYSA-N
MW456.50 g/mol
LogP4.67
Rot. Bonds6

About 3-[4-(dimethylamino)anilino]-1-(3,4-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione

3-[4-(dimethylamino)anilino]-1-(3,4-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione (PubChem CID 110585554) has the molecular formula C26H24N4O4 and a molecular weight of 456.50 g/mol. Its IUPAC name is 3-[4-(dimethylamino)anilino]-1-(3,4-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[4-(dimethylamino)anilino]-1-(3,4-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
PubChem CID110585554
Molecular FormulaC26H24N4O4
Molecular Weight456.50 g/mol
Exact Mass456.18
IUPAC Name3-[4-(dimethylamino)anilino]-1-(3,4-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCc1ccc(N2C(=O)C(Nc3ccc(N(C)C)cc3)=C(c3ccc([N+](=O)[O-])cc3)C2=O)cc1C
InChIInChI=1S/C26H24N4O4/c1-16-5-10-22(15-17(16)2)29-25(31)23(18-6-11-21(12-7-18)30(33)34)24(26(29)32)27-19-8-13-20(14-9-19)28(3)4/h5-15,27H,1-4H3
InChIKeyHHVHJMGLAYPWLF-UHFFFAOYSA-N
XLogP4.67
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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

1-(3,4-dimethylphenyl)-3-(4-fluoroanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585555
4-[3-(3,4-dimethylanilino)-4-(4-nitrophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110585744
1-(2,5-difluorophenyl)-3-[4-(dimethylamino)anilino]-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585802
3-[4-(dimethylamino)anilino]-4-(3,4-dimethylphenyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110589388
3-(4-fluoroanilino)-1-(4-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585685
1-(3,4-dimethylphenyl)-3-(4-methoxyanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593384
1-(3,5-dimethylphenyl)-3-(4-fluoroanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585483
3-[4-(dimethylamino)anilino]-4-(4-nitrophenyl)-1-prop-2-enylpyrrole-2,5-dione
CID 110585363
3-[4-(dimethylamino)anilino]-4-(3,4-dimethylphenyl)-1-(2-methylphenyl)pyrrole-2,5-dione
CID 110589876
1-(3,4-difluorophenyl)-3-(4-methoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585779
1-(3,4-difluorophenyl)-3-(4-ethylanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585781
3-(3,5-dimethylanilino)-4-(4-nitrophenyl)-1-phenylpyrrole-2,5-dione
CID 110585627

Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)anilino]-1-(3,4-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The IUPAC name of 3-[4-(dimethylamino)anilino]-1-(3,4-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione (CID 110585554) is 3-[4-(dimethylamino)anilino]-1-(3,4-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[4-(dimethylamino)anilino]-1-(3,4-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-[4-(dimethylamino)anilino]-1-(3,4-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione is Cc1ccc(N2C(=O)C(Nc3ccc(N(C)C)cc3)=C(c3ccc([N+](=O)[O-])cc3)C2=O)cc1C.
What is the InChIKey of 3-[4-(dimethylamino)anilino]-1-(3,4-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The InChIKey is HHVHJMGLAYPWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O4/c1-16-5-10-22(15-17(16)2)29-25(31)23(18-6-11-21(12-7-18)30(33)34)24(26(29)32)27-19-8-13-20(14-9-19)28(3)4/h5-15,27H,1-4H3.
What are the key properties of 3-[4-(dimethylamino)anilino]-1-(3,4-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
3-[4-(dimethylamino)anilino]-1-(3,4-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione has a molecular weight of 456.50 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)anilino]-1-(3,4-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110585554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).