3-[benzyl(methyl)amino]-4-(2,4-dichlorophenyl)-1-prop-2-enylpyrrole-2,5-dione

C21H18Cl2N2O2 — CID 110568509

IUPAC3-[benzyl(methyl)amino]-4-(2,4-dichlorophenyl)-1-prop-2-enylpyrrole-2,5-dione
SMILESC=CCN1C(=O)C(c2ccc(Cl)cc2Cl)=C(N(C)Cc2ccccc2)C1=O
InChIInChI=1S/C21H18Cl2N2O2/c1-3-11-25-20(26)18(16-10-9-15(22)12-17(16)23)19(21(25)27)24(2)13-14-7-5-4-6-8-14/h3-10,12H,1,11,13H2,2H3
InChIKeyXVUZRWVDWFQOBP-UHFFFAOYSA-N
MW401.29 g/mol
LogP4.39
Rot. Bonds6

About 3-[benzyl(methyl)amino]-4-(2,4-dichlorophenyl)-1-prop-2-enylpyrrole-2,5-dione

3-[benzyl(methyl)amino]-4-(2,4-dichlorophenyl)-1-prop-2-enylpyrrole-2,5-dione (PubChem CID 110568509) has the molecular formula C21H18Cl2N2O2 and a molecular weight of 401.29 g/mol. Its IUPAC name is 3-[benzyl(methyl)amino]-4-(2,4-dichlorophenyl)-1-prop-2-enylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-[benzyl(methyl)amino]-4-(2,4-dichlorophenyl)-1-prop-2-enylpyrrole-2,5-dione
PubChem CID110568509
Molecular FormulaC21H18Cl2N2O2
Molecular Weight401.29 g/mol
Exact Mass400.07
IUPAC Name3-[benzyl(methyl)amino]-4-(2,4-dichlorophenyl)-1-prop-2-enylpyrrole-2,5-dione
SMILESC=CCN1C(=O)C(c2ccc(Cl)cc2Cl)=C(N(C)Cc2ccccc2)C1=O
InChIInChI=1S/C21H18Cl2N2O2/c1-3-11-25-20(26)18(16-10-9-15(22)12-17(16)23)19(21(25)27)24(2)13-14-7-5-4-6-8-14/h3-10,12H,1,11,13H2,2H3
InChIKeyXVUZRWVDWFQOBP-UHFFFAOYSA-N
XLogP4.39
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.29
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(methyl)amino]-4-(2,4-dichlorophenyl)-1-prop-2-enylpyrrole-2,5-dione?
The IUPAC name of 3-[benzyl(methyl)amino]-4-(2,4-dichlorophenyl)-1-prop-2-enylpyrrole-2,5-dione (CID 110568509) is 3-[benzyl(methyl)amino]-4-(2,4-dichlorophenyl)-1-prop-2-enylpyrrole-2,5-dione.
What is the SMILES notation for 3-[benzyl(methyl)amino]-4-(2,4-dichlorophenyl)-1-prop-2-enylpyrrole-2,5-dione?
The canonical SMILES for 3-[benzyl(methyl)amino]-4-(2,4-dichlorophenyl)-1-prop-2-enylpyrrole-2,5-dione is C=CCN1C(=O)C(c2ccc(Cl)cc2Cl)=C(N(C)Cc2ccccc2)C1=O.
What is the InChIKey of 3-[benzyl(methyl)amino]-4-(2,4-dichlorophenyl)-1-prop-2-enylpyrrole-2,5-dione?
The InChIKey is XVUZRWVDWFQOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N2O2/c1-3-11-25-20(26)18(16-10-9-15(22)12-17(16)23)19(21(25)27)24(2)13-14-7-5-4-6-8-14/h3-10,12H,1,11,13H2,2H3.
What are the key properties of 3-[benzyl(methyl)amino]-4-(2,4-dichlorophenyl)-1-prop-2-enylpyrrole-2,5-dione?
3-[benzyl(methyl)amino]-4-(2,4-dichlorophenyl)-1-prop-2-enylpyrrole-2,5-dione has a molecular weight of 401.29 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl(methyl)amino]-4-(2,4-dichlorophenyl)-1-prop-2-enylpyrrole-2,5-dione is sourced from PubChem (CID 110568509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).