3-(4-chlorophenyl)-4-(3,5-dimethylanilino)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione

C26H23ClN2O2 — CID 110599098

IUPAC3-(4-chlorophenyl)-4-(3,5-dimethylanilino)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione
SMILESCc1ccc(CN2C(=O)C(Nc3cc(C)cc(C)c3)=C(c3ccc(Cl)cc3)C2=O)cc1
InChIInChI=1S/C26H23ClN2O2/c1-16-4-6-19(7-5-16)15-29-25(30)23(20-8-10-21(27)11-9-20)24(26(29)31)28-22-13-17(2)12-18(3)14-22/h4-14,28H,15H2,1-3H3
InChIKeyYNTFPERYRHWBJT-UHFFFAOYSA-N
MW430.94 g/mol
LogP5.66
Rot. Bonds5

About 3-(4-chlorophenyl)-4-(3,5-dimethylanilino)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione

3-(4-chlorophenyl)-4-(3,5-dimethylanilino)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione (PubChem CID 110599098) has the molecular formula C26H23ClN2O2 and a molecular weight of 430.94 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-(3,5-dimethylanilino)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-(3,5-dimethylanilino)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione
PubChem CID110599098
Molecular FormulaC26H23ClN2O2
Molecular Weight430.94 g/mol
Exact Mass430.14
IUPAC Name3-(4-chlorophenyl)-4-(3,5-dimethylanilino)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione
SMILESCc1ccc(CN2C(=O)C(Nc3cc(C)cc(C)c3)=C(c3ccc(Cl)cc3)C2=O)cc1
InChIInChI=1S/C26H23ClN2O2/c1-16-4-6-19(7-5-16)15-29-25(30)23(20-8-10-21(27)11-9-20)24(26(29)31)28-22-13-17(2)12-18(3)14-22/h4-14,28H,15H2,1-3H3
InChIKeyYNTFPERYRHWBJT-UHFFFAOYSA-N
XLogP5.66
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.94
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(3,5-dimethylanilino)-4-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione
CID 110600465
3-(4-chlorophenyl)-4-(3,5-dimethylanilino)-1-(furan-2-ylmethyl)pyrrole-2,5-dione
CID 110599123
3-(4-ethylanilino)-4-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione
CID 110600475
3-(5-chloro-2-methylanilino)-1-[(4-methylphenyl)methyl]-4-phenylpyrrole-2,5-dione
CID 110594305
3-(4-methoxyanilino)-1-[(4-methoxyphenyl)methyl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110600407
3-(3,5-dimethylanilino)-4-(4-ethoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110587709
3-anilino-4-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione
CID 110599440
1-benzyl-3-(5-chloro-2-methylanilino)-4-(4-chlorophenyl)pyrrole-2,5-dione
CID 110599221
1-(1,3-benzodioxol-5-ylmethyl)-3-(3,5-dimethylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110586086
N-[4-[4-anilino-1-[(4-methylphenyl)methyl]-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110596276
3-chloro-4-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione
CID 110584186
3-(2,5-dimethylanilino)-4-(3,4-dimethylphenyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione
CID 110588682

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-(3,5-dimethylanilino)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione?
The IUPAC name of 3-(4-chlorophenyl)-4-(3,5-dimethylanilino)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione (CID 110599098) is 3-(4-chlorophenyl)-4-(3,5-dimethylanilino)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-chlorophenyl)-4-(3,5-dimethylanilino)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione?
The canonical SMILES for 3-(4-chlorophenyl)-4-(3,5-dimethylanilino)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione is Cc1ccc(CN2C(=O)C(Nc3cc(C)cc(C)c3)=C(c3ccc(Cl)cc3)C2=O)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-4-(3,5-dimethylanilino)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione?
The InChIKey is YNTFPERYRHWBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN2O2/c1-16-4-6-19(7-5-16)15-29-25(30)23(20-8-10-21(27)11-9-20)24(26(29)31)28-22-13-17(2)12-18(3)14-22/h4-14,28H,15H2,1-3H3.
What are the key properties of 3-(4-chlorophenyl)-4-(3,5-dimethylanilino)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione?
3-(4-chlorophenyl)-4-(3,5-dimethylanilino)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione has a molecular weight of 430.94 g/mol, XLogP of 5.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-(3,5-dimethylanilino)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione is sourced from PubChem (CID 110599098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).