3-(4-chlorophenyl)-4-[4-(dimethylamino)anilino]-1-(furan-2-ylmethyl)pyrrole-2,5-dione

C23H20ClN3O3 — CID 110599121

IUPAC3-(4-chlorophenyl)-4-[4-(dimethylamino)anilino]-1-(furan-2-ylmethyl)pyrrole-2,5-dione
SMILESCN(C)c1ccc(NC2=C(c3ccc(Cl)cc3)C(=O)N(Cc3ccco3)C2=O)cc1
InChIInChI=1S/C23H20ClN3O3/c1-26(2)18-11-9-17(10-12-18)25-21-20(15-5-7-16(24)8-6-15)22(28)27(23(21)29)14-19-4-3-13-30-19/h3-13,25H,14H2,1-2H3
InChIKeyHRZAXDRYHAFPHW-UHFFFAOYSA-N
MW421.88 g/mol
LogP4.39
Rot. Bonds6

About 3-(4-chlorophenyl)-4-[4-(dimethylamino)anilino]-1-(furan-2-ylmethyl)pyrrole-2,5-dione

3-(4-chlorophenyl)-4-[4-(dimethylamino)anilino]-1-(furan-2-ylmethyl)pyrrole-2,5-dione (PubChem CID 110599121) has the molecular formula C23H20ClN3O3 and a molecular weight of 421.88 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-[4-(dimethylamino)anilino]-1-(furan-2-ylmethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-[4-(dimethylamino)anilino]-1-(furan-2-ylmethyl)pyrrole-2,5-dione
PubChem CID110599121
Molecular FormulaC23H20ClN3O3
Molecular Weight421.88 g/mol
Exact Mass421.12
IUPAC Name3-(4-chlorophenyl)-4-[4-(dimethylamino)anilino]-1-(furan-2-ylmethyl)pyrrole-2,5-dione
SMILESCN(C)c1ccc(NC2=C(c3ccc(Cl)cc3)C(=O)N(Cc3ccco3)C2=O)cc1
InChIInChI=1S/C23H20ClN3O3/c1-26(2)18-11-9-17(10-12-18)25-21-20(15-5-7-16(24)8-6-15)22(28)27(23(21)29)14-19-4-3-13-30-19/h3-13,25H,14H2,1-2H3
InChIKeyHRZAXDRYHAFPHW-UHFFFAOYSA-N
XLogP4.39
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.88
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-(4-chlorophenyl)-4-(3,5-dimethylanilino)-1-(furan-2-ylmethyl)pyrrole-2,5-dione
CID 110599123
3-(4-chlorophenyl)-1-(furan-2-ylmethyl)-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione
CID 110599119
3-(4-chlorophenyl)-1-[(2-chlorophenyl)methyl]-4-[4-(dimethylamino)anilino]pyrrole-2,5-dione
CID 110599080
3-[4-(diethylamino)anilino]-1-(furan-2-ylmethyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110592674
3-(4-ethoxyphenyl)-4-(4-ethylanilino)-1-(furan-2-ylmethyl)pyrrole-2,5-dione
CID 110587653
3-[4-(dimethylamino)anilino]-4-phenyl-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110594431
3-[4-(dimethylamino)anilino]-1-[(4-fluorophenyl)methyl]-4-phenylpyrrole-2,5-dione
CID 110594695
3-(4-chlorophenyl)-4-(N-ethylanilino)-1-(furan-2-ylmethyl)pyrrole-2,5-dione
CID 110569377
3-(3,4-dimethoxyphenyl)-4-(4-fluoroanilino)-1-(furan-2-ylmethyl)pyrrole-2,5-dione
CID 110596812
3-(2,5-dimethylanilino)-1-(furan-2-ylmethyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110600521
1-benzyl-3-[4-(dimethylamino)anilino]-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110588808
3-(4-chlorophenyl)-4-[4-(dimethylamino)anilino]-1-(2-fluorophenyl)pyrrole-2,5-dione
CID 110599734

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-[4-(dimethylamino)anilino]-1-(furan-2-ylmethyl)pyrrole-2,5-dione?
The IUPAC name of 3-(4-chlorophenyl)-4-[4-(dimethylamino)anilino]-1-(furan-2-ylmethyl)pyrrole-2,5-dione (CID 110599121) is 3-(4-chlorophenyl)-4-[4-(dimethylamino)anilino]-1-(furan-2-ylmethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-chlorophenyl)-4-[4-(dimethylamino)anilino]-1-(furan-2-ylmethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(4-chlorophenyl)-4-[4-(dimethylamino)anilino]-1-(furan-2-ylmethyl)pyrrole-2,5-dione is CN(C)c1ccc(NC2=C(c3ccc(Cl)cc3)C(=O)N(Cc3ccco3)C2=O)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-4-[4-(dimethylamino)anilino]-1-(furan-2-ylmethyl)pyrrole-2,5-dione?
The InChIKey is HRZAXDRYHAFPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O3/c1-26(2)18-11-9-17(10-12-18)25-21-20(15-5-7-16(24)8-6-15)22(28)27(23(21)29)14-19-4-3-13-30-19/h3-13,25H,14H2,1-2H3.
What are the key properties of 3-(4-chlorophenyl)-4-[4-(dimethylamino)anilino]-1-(furan-2-ylmethyl)pyrrole-2,5-dione?
3-(4-chlorophenyl)-4-[4-(dimethylamino)anilino]-1-(furan-2-ylmethyl)pyrrole-2,5-dione has a molecular weight of 421.88 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-[4-(dimethylamino)anilino]-1-(furan-2-ylmethyl)pyrrole-2,5-dione is sourced from PubChem (CID 110599121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).