3-chloro-1-[[4-(dimethylamino)phenyl]methyl]-4-phenylpyrrole-2,5-dione

C19H17ClN2O2 — CID 69148011

IUPAC3-chloro-1-[[4-(dimethylamino)phenyl]methyl]-4-phenylpyrrole-2,5-dione
SMILESCN(C)c1ccc(CN2C(=O)C(Cl)=C(c3ccccc3)C2=O)cc1
InChIInChI=1S/C19H17ClN2O2/c1-21(2)15-10-8-13(9-11-15)12-22-18(23)16(17(20)19(22)24)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3
InChIKeyHBJFEQKGOXJAJX-UHFFFAOYSA-N
MW340.81 g/mol
LogP3.27
Rot. Bonds4

About 3-chloro-1-[[4-(dimethylamino)phenyl]methyl]-4-phenylpyrrole-2,5-dione

3-chloro-1-[[4-(dimethylamino)phenyl]methyl]-4-phenylpyrrole-2,5-dione (PubChem CID 69148011) has the molecular formula C19H17ClN2O2 and a molecular weight of 340.81 g/mol. Its IUPAC name is 3-chloro-1-[[4-(dimethylamino)phenyl]methyl]-4-phenylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-chloro-1-[[4-(dimethylamino)phenyl]methyl]-4-phenylpyrrole-2,5-dione
PubChem CID69148011
Molecular FormulaC19H17ClN2O2
Molecular Weight340.81 g/mol
Exact Mass340.10
IUPAC Name3-chloro-1-[[4-(dimethylamino)phenyl]methyl]-4-phenylpyrrole-2,5-dione
SMILESCN(C)c1ccc(CN2C(=O)C(Cl)=C(c3ccccc3)C2=O)cc1
InChIInChI=1S/C19H17ClN2O2/c1-21(2)15-10-8-13(9-11-15)12-22-18(23)16(17(20)19(22)24)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3
InChIKeyHBJFEQKGOXJAJX-UHFFFAOYSA-N
XLogP3.27
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[[4-(dimethylamino)phenyl]methyl]-4-phenylpyrrole-2,5-dione?
The IUPAC name of 3-chloro-1-[[4-(dimethylamino)phenyl]methyl]-4-phenylpyrrole-2,5-dione (CID 69148011) is 3-chloro-1-[[4-(dimethylamino)phenyl]methyl]-4-phenylpyrrole-2,5-dione.
What is the SMILES notation for 3-chloro-1-[[4-(dimethylamino)phenyl]methyl]-4-phenylpyrrole-2,5-dione?
The canonical SMILES for 3-chloro-1-[[4-(dimethylamino)phenyl]methyl]-4-phenylpyrrole-2,5-dione is CN(C)c1ccc(CN2C(=O)C(Cl)=C(c3ccccc3)C2=O)cc1.
What is the InChIKey of 3-chloro-1-[[4-(dimethylamino)phenyl]methyl]-4-phenylpyrrole-2,5-dione?
The InChIKey is HBJFEQKGOXJAJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O2/c1-21(2)15-10-8-13(9-11-15)12-22-18(23)16(17(20)19(22)24)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3.
What are the key properties of 3-chloro-1-[[4-(dimethylamino)phenyl]methyl]-4-phenylpyrrole-2,5-dione?
3-chloro-1-[[4-(dimethylamino)phenyl]methyl]-4-phenylpyrrole-2,5-dione has a molecular weight of 340.81 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[[4-(dimethylamino)phenyl]methyl]-4-phenylpyrrole-2,5-dione is sourced from PubChem (CID 69148011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).