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

C27H24ClN3O2 — CID 110595893

IUPAC1-(4-chloro-2-methylphenyl)-3-phenyl-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione
SMILESCc1cc(Cl)ccc1N1C(=O)C(Nc2ccc(N3CCCC3)cc2)=C(c2ccccc2)C1=O
InChIInChI=1S/C27H24ClN3O2/c1-18-17-20(28)9-14-23(18)31-26(32)24(19-7-3-2-4-8-19)25(27(31)33)29-21-10-12-22(13-11-21)30-15-5-6-16-30/h2-4,7-14,17,29H,5-6,15-16H2,1H3
InChIKeyLSUIYPPRONEGKD-UHFFFAOYSA-N
MW457.96 g/mol
LogP5.65
Rot. Bonds5

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

1-(4-chloro-2-methylphenyl)-3-phenyl-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione (PubChem CID 110595893) has the molecular formula C27H24ClN3O2 and a molecular weight of 457.96 g/mol. Its IUPAC name is 1-(4-chloro-2-methylphenyl)-3-phenyl-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(4-chloro-2-methylphenyl)-3-phenyl-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione
PubChem CID110595893
Molecular FormulaC27H24ClN3O2
Molecular Weight457.96 g/mol
Exact Mass457.16
IUPAC Name1-(4-chloro-2-methylphenyl)-3-phenyl-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione
SMILESCc1cc(Cl)ccc1N1C(=O)C(Nc2ccc(N3CCCC3)cc2)=C(c2ccccc2)C1=O
InChIInChI=1S/C27H24ClN3O2/c1-18-17-20(28)9-14-23(18)31-26(32)24(19-7-3-2-4-8-19)25(27(31)33)29-21-10-12-22(13-11-21)30-15-5-6-16-30/h2-4,7-14,17,29H,5-6,15-16H2,1H3
InChIKeyLSUIYPPRONEGKD-UHFFFAOYSA-N
XLogP5.65
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.96
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chlorophenyl)-3-phenyl-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione
CID 110596216
1-(2,4-dimethylphenyl)-3-[4-(4-methylpiperazin-1-yl)anilino]-4-phenylpyrrole-2,5-dione
CID 110595982
1-(3-chloro-4-fluorophenyl)-3-phenyl-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione
CID 110595469
3-(4-fluorophenyl)-1-(2-methylphenyl)-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione
CID 110587443
1-(2-methoxyphenyl)-3-phenyl-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione
CID 110595827
1-(2-methylphenyl)-3-(4-nitrophenyl)-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione
CID 110585754
1-(2-fluorophenyl)-3-(4-fluorophenyl)-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione
CID 110586792
3-(4-ethoxyanilino)-4-phenyl-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione
CID 110594075
1-(4-chloro-2-methylphenyl)-3-(3,4-dimethylphenyl)-4-(4-fluoroanilino)pyrrole-2,5-dione
CID 110589775
1-(3,5-dimethylphenyl)-3-[4-(4-methylpiperazin-1-yl)anilino]-4-phenylpyrrole-2,5-dione
CID 110595037
1-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione
CID 110593444
3-(3,4-dimethylanilino)-1-(2,4-dimethylphenyl)-4-phenylpyrrole-2,5-dione
CID 110595997

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-methylphenyl)-3-phenyl-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione?
The IUPAC name of 1-(4-chloro-2-methylphenyl)-3-phenyl-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione (CID 110595893) is 1-(4-chloro-2-methylphenyl)-3-phenyl-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione.
What is the SMILES notation for 1-(4-chloro-2-methylphenyl)-3-phenyl-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione?
The canonical SMILES for 1-(4-chloro-2-methylphenyl)-3-phenyl-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione is Cc1cc(Cl)ccc1N1C(=O)C(Nc2ccc(N3CCCC3)cc2)=C(c2ccccc2)C1=O.
What is the InChIKey of 1-(4-chloro-2-methylphenyl)-3-phenyl-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione?
The InChIKey is LSUIYPPRONEGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN3O2/c1-18-17-20(28)9-14-23(18)31-26(32)24(19-7-3-2-4-8-19)25(27(31)33)29-21-10-12-22(13-11-21)30-15-5-6-16-30/h2-4,7-14,17,29H,5-6,15-16H2,1H3.
What are the key properties of 1-(4-chloro-2-methylphenyl)-3-phenyl-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione?
1-(4-chloro-2-methylphenyl)-3-phenyl-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione has a molecular weight of 457.96 g/mol, XLogP of 5.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-methylphenyl)-3-phenyl-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione is sourced from PubChem (CID 110595893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).