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

C25H22ClN3O3 — CID 110599119

IUPAC3-(4-chlorophenyl)-1-(furan-2-ylmethyl)-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione
SMILESO=C1C(Nc2ccc(N3CCCC3)cc2)=C(c2ccc(Cl)cc2)C(=O)N1Cc1ccco1
InChIInChI=1S/C25H22ClN3O3/c26-18-7-5-17(6-8-18)22-23(25(31)29(24(22)30)16-21-4-3-15-32-21)27-19-9-11-20(12-10-19)28-13-1-2-14-28/h3-12,15,27H,1-2,13-14,16H2
InChIKeyGSDVPMPPJOUJEA-UHFFFAOYSA-N
MW447.92 g/mol
LogP4.93
Rot. Bonds6

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

3-(4-chlorophenyl)-1-(furan-2-ylmethyl)-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione (PubChem CID 110599119) has the molecular formula C25H22ClN3O3 and a molecular weight of 447.92 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-(furan-2-ylmethyl)-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-(furan-2-ylmethyl)-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione
PubChem CID110599119
Molecular FormulaC25H22ClN3O3
Molecular Weight447.92 g/mol
Exact Mass447.13
IUPAC Name3-(4-chlorophenyl)-1-(furan-2-ylmethyl)-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione
SMILESO=C1C(Nc2ccc(N3CCCC3)cc2)=C(c2ccc(Cl)cc2)C(=O)N1Cc1ccco1
InChIInChI=1S/C25H22ClN3O3/c26-18-7-5-17(6-8-18)22-23(25(31)29(24(22)30)16-21-4-3-15-32-21)27-19-9-11-20(12-10-19)28-13-1-2-14-28/h3-12,15,27H,1-2,13-14,16H2
InChIKeyGSDVPMPPJOUJEA-UHFFFAOYSA-N
XLogP4.93
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.92
LogP ≤ 54.93
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-[4-(dimethylamino)anilino]-1-(furan-2-ylmethyl)pyrrole-2,5-dione
CID 110599121
3-(4-chlorophenyl)-4-(3,5-dimethylanilino)-1-(furan-2-ylmethyl)pyrrole-2,5-dione
CID 110599123
3-(4-chlorophenyl)-1-ethyl-4-[4-(4-methylpiperazin-1-yl)anilino]pyrrole-2,5-dione
CID 110599265
1-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione
CID 110600397
3-(4-chlorophenyl)-1-(furan-2-ylmethyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione
CID 110569380
3-(4-ethoxyphenyl)-4-(4-ethylanilino)-1-(furan-2-ylmethyl)pyrrole-2,5-dione
CID 110587653
3-[4-(diethylamino)anilino]-1-(furan-2-ylmethyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110592674
1-(1,3-benzodioxol-5-ylmethyl)-3-phenyl-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione
CID 110594318
3-(4-chlorophenyl)-4-[4-(4-ethylpiperazin-1-yl)anilino]-1-prop-2-enylpyrrole-2,5-dione
CID 110599512
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-(2-methoxyethyl)-3-phenyl-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione
CID 110594583

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-(furan-2-ylmethyl)-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione?
The IUPAC name of 3-(4-chlorophenyl)-1-(furan-2-ylmethyl)-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione (CID 110599119) is 3-(4-chlorophenyl)-1-(furan-2-ylmethyl)-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-chlorophenyl)-1-(furan-2-ylmethyl)-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione?
The canonical SMILES for 3-(4-chlorophenyl)-1-(furan-2-ylmethyl)-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione is O=C1C(Nc2ccc(N3CCCC3)cc2)=C(c2ccc(Cl)cc2)C(=O)N1Cc1ccco1.
What is the InChIKey of 3-(4-chlorophenyl)-1-(furan-2-ylmethyl)-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione?
The InChIKey is GSDVPMPPJOUJEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O3/c26-18-7-5-17(6-8-18)22-23(25(31)29(24(22)30)16-21-4-3-15-32-21)27-19-9-11-20(12-10-19)28-13-1-2-14-28/h3-12,15,27H,1-2,13-14,16H2.
What are the key properties of 3-(4-chlorophenyl)-1-(furan-2-ylmethyl)-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione?
3-(4-chlorophenyl)-1-(furan-2-ylmethyl)-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione has a molecular weight of 447.92 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-(furan-2-ylmethyl)-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione is sourced from PubChem (CID 110599119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).