3-chloro-4-(3,5-dimethylanilino)-1-naphthalen-1-ylpyrrole-2,5-dione

C22H17ClN2O2 — CID 2791786

IUPAC3-chloro-4-(3,5-dimethylanilino)-1-naphthalen-1-ylpyrrole-2,5-dione
SMILESCc1cc(C)cc(NC2=C(Cl)C(=O)N(c3cccc4ccccc34)C2=O)c1
InChIInChI=1S/C22H17ClN2O2/c1-13-10-14(2)12-16(11-13)24-20-19(23)21(26)25(22(20)27)18-9-5-7-15-6-3-4-8-17(15)18/h3-12,24H,1-2H3
InChIKeyZCSQSQHIQGFDSB-UHFFFAOYSA-N
MW376.84 g/mol
LogP4.89
Rot. Bonds3

About 3-chloro-4-(3,5-dimethylanilino)-1-naphthalen-1-ylpyrrole-2,5-dione

3-chloro-4-(3,5-dimethylanilino)-1-naphthalen-1-ylpyrrole-2,5-dione (PubChem CID 2791786) has the molecular formula C22H17ClN2O2 and a molecular weight of 376.84 g/mol. Its IUPAC name is 3-chloro-4-(3,5-dimethylanilino)-1-naphthalen-1-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-chloro-4-(3,5-dimethylanilino)-1-naphthalen-1-ylpyrrole-2,5-dione
PubChem CID2791786
Molecular FormulaC22H17ClN2O2
Molecular Weight376.84 g/mol
Exact Mass376.10
IUPAC Name3-chloro-4-(3,5-dimethylanilino)-1-naphthalen-1-ylpyrrole-2,5-dione
SMILESCc1cc(C)cc(NC2=C(Cl)C(=O)N(c3cccc4ccccc34)C2=O)c1
InChIInChI=1S/C22H17ClN2O2/c1-13-10-14(2)12-16(11-13)24-20-19(23)21(26)25(22(20)27)18-9-5-7-15-6-3-4-8-17(15)18/h3-12,24H,1-2H3
InChIKeyZCSQSQHIQGFDSB-UHFFFAOYSA-N
XLogP4.89
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.84
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(3,5-dimethylanilino)-1-naphthalen-1-ylpyrrole-2,5-dione?
The IUPAC name of 3-chloro-4-(3,5-dimethylanilino)-1-naphthalen-1-ylpyrrole-2,5-dione (CID 2791786) is 3-chloro-4-(3,5-dimethylanilino)-1-naphthalen-1-ylpyrrole-2,5-dione.
What is the SMILES notation for 3-chloro-4-(3,5-dimethylanilino)-1-naphthalen-1-ylpyrrole-2,5-dione?
The canonical SMILES for 3-chloro-4-(3,5-dimethylanilino)-1-naphthalen-1-ylpyrrole-2,5-dione is Cc1cc(C)cc(NC2=C(Cl)C(=O)N(c3cccc4ccccc34)C2=O)c1.
What is the InChIKey of 3-chloro-4-(3,5-dimethylanilino)-1-naphthalen-1-ylpyrrole-2,5-dione?
The InChIKey is ZCSQSQHIQGFDSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN2O2/c1-13-10-14(2)12-16(11-13)24-20-19(23)21(26)25(22(20)27)18-9-5-7-15-6-3-4-8-17(15)18/h3-12,24H,1-2H3.
What are the key properties of 3-chloro-4-(3,5-dimethylanilino)-1-naphthalen-1-ylpyrrole-2,5-dione?
3-chloro-4-(3,5-dimethylanilino)-1-naphthalen-1-ylpyrrole-2,5-dione has a molecular weight of 376.84 g/mol, XLogP of 4.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(3,5-dimethylanilino)-1-naphthalen-1-ylpyrrole-2,5-dione is sourced from PubChem (CID 2791786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).