3-(4-chlorophenyl)-4-(3,5-dimethylanilino)-1-(furan-2-ylmethyl)pyrrole-2,5-dione

C23H19ClN2O3 — CID 110599123

IUPAC3-(4-chlorophenyl)-4-(3,5-dimethylanilino)-1-(furan-2-ylmethyl)pyrrole-2,5-dione
SMILESCc1cc(C)cc(NC2=C(c3ccc(Cl)cc3)C(=O)N(Cc3ccco3)C2=O)c1
InChIInChI=1S/C23H19ClN2O3/c1-14-10-15(2)12-18(11-14)25-21-20(16-5-7-17(24)8-6-16)22(27)26(23(21)28)13-19-4-3-9-29-19/h3-12,25H,13H2,1-2H3
InChIKeyMIZUXVDJIIAVRI-UHFFFAOYSA-N
MW406.87 g/mol
LogP4.94
Rot. Bonds5

About 3-(4-chlorophenyl)-4-(3,5-dimethylanilino)-1-(furan-2-ylmethyl)pyrrole-2,5-dione

3-(4-chlorophenyl)-4-(3,5-dimethylanilino)-1-(furan-2-ylmethyl)pyrrole-2,5-dione (PubChem CID 110599123) has the molecular formula C23H19ClN2O3 and a molecular weight of 406.87 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-(3,5-dimethylanilino)-1-(furan-2-ylmethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-(3,5-dimethylanilino)-1-(furan-2-ylmethyl)pyrrole-2,5-dione
PubChem CID110599123
Molecular FormulaC23H19ClN2O3
Molecular Weight406.87 g/mol
Exact Mass406.11
IUPAC Name3-(4-chlorophenyl)-4-(3,5-dimethylanilino)-1-(furan-2-ylmethyl)pyrrole-2,5-dione
SMILESCc1cc(C)cc(NC2=C(c3ccc(Cl)cc3)C(=O)N(Cc3ccco3)C2=O)c1
InChIInChI=1S/C23H19ClN2O3/c1-14-10-15(2)12-18(11-14)25-21-20(16-5-7-17(24)8-6-16)22(27)26(23(21)28)13-19-4-3-9-29-19/h3-12,25H,13H2,1-2H3
InChIKeyMIZUXVDJIIAVRI-UHFFFAOYSA-N
XLogP4.94
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.87
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenyl)-4-[4-(dimethylamino)anilino]-1-(furan-2-ylmethyl)pyrrole-2,5-dione
CID 110599121
3-(4-chlorophenyl)-4-(3,5-dimethylanilino)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione
CID 110599098
3-(4-chlorophenyl)-1-(furan-2-ylmethyl)-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione
CID 110599119
3-(2,5-dimethylanilino)-1-(furan-2-ylmethyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110600521
3-(3,5-dimethylanilino)-4-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione
CID 110600465
1-(furan-2-ylmethyl)-3-(4-methylphenyl)-4-(3-propoxyanilino)pyrrole-2,5-dione
CID 110600496
1-(furan-2-ylmethyl)-3-phenyl-4-(3,4,5-trimethoxyanilino)pyrrole-2,5-dione
CID 110559128
3-(2,5-dimethoxyanilino)-1-(furan-2-ylmethyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110600518
3-(2,3-dimethylanilino)-4-(4-fluorophenyl)-1-(furan-2-ylmethyl)pyrrole-2,5-dione
CID 110586124
3-(3,4-dimethylphenyl)-1-(furan-2-ylmethyl)-4-(3-methoxyanilino)pyrrole-2,5-dione
CID 110588699
3-(4-ethoxyphenyl)-4-(4-ethylanilino)-1-(furan-2-ylmethyl)pyrrole-2,5-dione
CID 110587653
3-(3,4-dimethoxyphenyl)-4-(4-fluoroanilino)-1-(furan-2-ylmethyl)pyrrole-2,5-dione
CID 110596812

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-(3,5-dimethylanilino)-1-(furan-2-ylmethyl)pyrrole-2,5-dione?
The IUPAC name of 3-(4-chlorophenyl)-4-(3,5-dimethylanilino)-1-(furan-2-ylmethyl)pyrrole-2,5-dione (CID 110599123) is 3-(4-chlorophenyl)-4-(3,5-dimethylanilino)-1-(furan-2-ylmethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-chlorophenyl)-4-(3,5-dimethylanilino)-1-(furan-2-ylmethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(4-chlorophenyl)-4-(3,5-dimethylanilino)-1-(furan-2-ylmethyl)pyrrole-2,5-dione is Cc1cc(C)cc(NC2=C(c3ccc(Cl)cc3)C(=O)N(Cc3ccco3)C2=O)c1.
What is the InChIKey of 3-(4-chlorophenyl)-4-(3,5-dimethylanilino)-1-(furan-2-ylmethyl)pyrrole-2,5-dione?
The InChIKey is MIZUXVDJIIAVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O3/c1-14-10-15(2)12-18(11-14)25-21-20(16-5-7-17(24)8-6-16)22(27)26(23(21)28)13-19-4-3-9-29-19/h3-12,25H,13H2,1-2H3.
What are the key properties of 3-(4-chlorophenyl)-4-(3,5-dimethylanilino)-1-(furan-2-ylmethyl)pyrrole-2,5-dione?
3-(4-chlorophenyl)-4-(3,5-dimethylanilino)-1-(furan-2-ylmethyl)pyrrole-2,5-dione has a molecular weight of 406.87 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-(3,5-dimethylanilino)-1-(furan-2-ylmethyl)pyrrole-2,5-dione is sourced from PubChem (CID 110599123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).