3-(2,4-dichlorophenyl)-4-[4-(dimethylamino)anilino]-1-prop-2-enylpyrrole-2,5-dione

C21H19Cl2N3O2 — CID 110598917

IUPAC3-(2,4-dichlorophenyl)-4-[4-(dimethylamino)anilino]-1-prop-2-enylpyrrole-2,5-dione
SMILESC=CCN1C(=O)C(Nc2ccc(N(C)C)cc2)=C(c2ccc(Cl)cc2Cl)C1=O
InChIInChI=1S/C21H19Cl2N3O2/c1-4-11-26-20(27)18(16-10-5-13(22)12-17(16)23)19(21(26)28)24-14-6-8-15(9-7-14)25(2)3/h4-10,12,24H,1,11H2,2-3H3
InChIKeyMVNAGIHGMJWULN-UHFFFAOYSA-N
MW416.31 g/mol
LogP4.44
Rot. Bonds6

About 3-(2,4-dichlorophenyl)-4-[4-(dimethylamino)anilino]-1-prop-2-enylpyrrole-2,5-dione

3-(2,4-dichlorophenyl)-4-[4-(dimethylamino)anilino]-1-prop-2-enylpyrrole-2,5-dione (PubChem CID 110598917) has the molecular formula C21H19Cl2N3O2 and a molecular weight of 416.31 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-4-[4-(dimethylamino)anilino]-1-prop-2-enylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-4-[4-(dimethylamino)anilino]-1-prop-2-enylpyrrole-2,5-dione
PubChem CID110598917
Molecular FormulaC21H19Cl2N3O2
Molecular Weight416.31 g/mol
Exact Mass415.09
IUPAC Name3-(2,4-dichlorophenyl)-4-[4-(dimethylamino)anilino]-1-prop-2-enylpyrrole-2,5-dione
SMILESC=CCN1C(=O)C(Nc2ccc(N(C)C)cc2)=C(c2ccc(Cl)cc2Cl)C1=O
InChIInChI=1S/C21H19Cl2N3O2/c1-4-11-26-20(27)18(16-10-5-13(22)12-17(16)23)19(21(26)28)24-14-6-8-15(9-7-14)25(2)3/h4-10,12,24H,1,11H2,2-3H3
InChIKeyMVNAGIHGMJWULN-UHFFFAOYSA-N
XLogP4.44
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.31
LogP ≤ 54.44
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(2,4-dichlorophenyl)-4-[4-(dimethylamino)anilino]-1-(3-ethoxypropyl)pyrrole-2,5-dione
CID 110598936
3-(2,4-dichlorophenyl)-4-(2,3-dimethylanilino)-1-prop-2-enylpyrrole-2,5-dione
CID 110598932
3-(2,4-dichlorophenyl)-4-[4-(diethylamino)anilino]-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110598890
3-[4-(dimethylamino)anilino]-4-(4-nitrophenyl)-1-prop-2-enylpyrrole-2,5-dione
CID 110585363
3-[benzyl(methyl)amino]-4-(2,4-dichlorophenyl)-1-prop-2-enylpyrrole-2,5-dione
CID 110568509
3-anilino-4-(2,4-dichlorophenyl)-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110598907
3-(2,4-dichlorophenyl)-4-(4-fluoroanilino)-1-(2-methoxyethyl)pyrrole-2,5-dione
CID 110598834
3-[4-(diethylamino)anilino]-4-phenyl-1-prop-2-enylpyrrole-2,5-dione
CID 110594804
3-(4-chlorophenyl)-1-[(2-chlorophenyl)methyl]-4-[4-(dimethylamino)anilino]pyrrole-2,5-dione
CID 110599080
3-(3-chloro-4-methoxyanilino)-4-(2,4-dichlorophenyl)-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110598897
3-(1,3-benzodioxol-5-ylamino)-4-(2,4-dichlorophenyl)-1-(2-methoxyethyl)pyrrole-2,5-dione
CID 110568269
3-(3-chloro-4-methoxyanilino)-4-(3,4-dimethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione
CID 110597100

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-4-[4-(dimethylamino)anilino]-1-prop-2-enylpyrrole-2,5-dione?
The IUPAC name of 3-(2,4-dichlorophenyl)-4-[4-(dimethylamino)anilino]-1-prop-2-enylpyrrole-2,5-dione (CID 110598917) is 3-(2,4-dichlorophenyl)-4-[4-(dimethylamino)anilino]-1-prop-2-enylpyrrole-2,5-dione.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-4-[4-(dimethylamino)anilino]-1-prop-2-enylpyrrole-2,5-dione?
The canonical SMILES for 3-(2,4-dichlorophenyl)-4-[4-(dimethylamino)anilino]-1-prop-2-enylpyrrole-2,5-dione is C=CCN1C(=O)C(Nc2ccc(N(C)C)cc2)=C(c2ccc(Cl)cc2Cl)C1=O.
What is the InChIKey of 3-(2,4-dichlorophenyl)-4-[4-(dimethylamino)anilino]-1-prop-2-enylpyrrole-2,5-dione?
The InChIKey is MVNAGIHGMJWULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N3O2/c1-4-11-26-20(27)18(16-10-5-13(22)12-17(16)23)19(21(26)28)24-14-6-8-15(9-7-14)25(2)3/h4-10,12,24H,1,11H2,2-3H3.
What are the key properties of 3-(2,4-dichlorophenyl)-4-[4-(dimethylamino)anilino]-1-prop-2-enylpyrrole-2,5-dione?
3-(2,4-dichlorophenyl)-4-[4-(dimethylamino)anilino]-1-prop-2-enylpyrrole-2,5-dione has a molecular weight of 416.31 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-4-[4-(dimethylamino)anilino]-1-prop-2-enylpyrrole-2,5-dione is sourced from PubChem (CID 110598917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).