1-(2-methylphenyl)-3-(4-nitrophenyl)-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione

C27H24N4O4 — CID 110585754

IUPAC1-(2-methylphenyl)-3-(4-nitrophenyl)-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione
SMILESCc1ccccc1N1C(=O)C(Nc2ccc(N3CCCC3)cc2)=C(c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C27H24N4O4/c1-18-6-2-3-7-23(18)30-26(32)24(19-8-12-22(13-9-19)31(34)35)25(27(30)33)28-20-10-14-21(15-11-20)29-16-4-5-17-29/h2-3,6-15,28H,4-5,16-17H2,1H3
InChIKeyFRHWFWPVYHYUNK-UHFFFAOYSA-N
MW468.51 g/mol
LogP4.90
Rot. Bonds6

About 1-(2-methylphenyl)-3-(4-nitrophenyl)-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione

1-(2-methylphenyl)-3-(4-nitrophenyl)-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione (PubChem CID 110585754) has the molecular formula C27H24N4O4 and a molecular weight of 468.51 g/mol. Its IUPAC name is 1-(2-methylphenyl)-3-(4-nitrophenyl)-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2-methylphenyl)-3-(4-nitrophenyl)-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione
PubChem CID110585754
Molecular FormulaC27H24N4O4
Molecular Weight468.51 g/mol
Exact Mass468.18
IUPAC Name1-(2-methylphenyl)-3-(4-nitrophenyl)-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione
SMILESCc1ccccc1N1C(=O)C(Nc2ccc(N3CCCC3)cc2)=C(c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C27H24N4O4/c1-18-6-2-3-7-23(18)30-26(32)24(19-8-12-22(13-9-19)31(34)35)25(27(30)33)28-20-10-14-21(15-11-20)29-16-4-5-17-29/h2-3,6-15,28H,4-5,16-17H2,1H3
InChIKeyFRHWFWPVYHYUNK-UHFFFAOYSA-N
XLogP4.90
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 54.90
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

3-(4-fluorophenyl)-1-(2-methylphenyl)-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione
CID 110587443
1-(4-chloro-2-methylphenyl)-3-phenyl-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione
CID 110595893
3-anilino-1-(2-chlorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585829
1-(2-chlorophenyl)-3-phenyl-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione
CID 110596216
1-(2-fluorophenyl)-3-(4-fluorophenyl)-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione
CID 110586792
1-(2-methoxyphenyl)-3-phenyl-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione
CID 110595827
1-(2-methylphenyl)-3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542730
3-(4-methoxyanilino)-1-(2-methoxyphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585710
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542726
3-(4-fluoroanilino)-1-(4-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585685
1-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione
CID 110593444
1-(2-fluorophenyl)-3-(4-methoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585528

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-3-(4-nitrophenyl)-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione?
The IUPAC name of 1-(2-methylphenyl)-3-(4-nitrophenyl)-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione (CID 110585754) is 1-(2-methylphenyl)-3-(4-nitrophenyl)-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione.
What is the SMILES notation for 1-(2-methylphenyl)-3-(4-nitrophenyl)-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione?
The canonical SMILES for 1-(2-methylphenyl)-3-(4-nitrophenyl)-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione is Cc1ccccc1N1C(=O)C(Nc2ccc(N3CCCC3)cc2)=C(c2ccc([N+](=O)[O-])cc2)C1=O.
What is the InChIKey of 1-(2-methylphenyl)-3-(4-nitrophenyl)-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione?
The InChIKey is FRHWFWPVYHYUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O4/c1-18-6-2-3-7-23(18)30-26(32)24(19-8-12-22(13-9-19)31(34)35)25(27(30)33)28-20-10-14-21(15-11-20)29-16-4-5-17-29/h2-3,6-15,28H,4-5,16-17H2,1H3.
What are the key properties of 1-(2-methylphenyl)-3-(4-nitrophenyl)-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione?
1-(2-methylphenyl)-3-(4-nitrophenyl)-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione has a molecular weight of 468.51 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-3-(4-nitrophenyl)-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione is sourced from PubChem (CID 110585754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).