4-(3,5-dimethylanilino)-1-(3,5-dimethylphenyl)-2-naphthalen-1-yl-2H-pyrrol-5-one

C30H28N2O — CID 4314140

IUPAC4-(3,5-dimethylanilino)-1-(3,5-dimethylphenyl)-2-naphthalen-1-yl-2H-pyrrol-5-one
SMILESCc1cc(C)cc(NC2=CC(c3cccc4ccccc34)N(c3cc(C)cc(C)c3)C2=O)c1
InChIInChI=1S/C30H28N2O/c1-19-12-20(2)15-24(14-19)31-28-18-29(27-11-7-9-23-8-5-6-10-26(23)27)32(30(28)33)25-16-21(3)13-22(4)17-25/h5-18,29,31H,1-4H3
InChIKeyKIJUUHCEMHWADZ-UHFFFAOYSA-N
MW432.57 g/mol
LogP7.16
Rot. Bonds4

About 4-(3,5-dimethylanilino)-1-(3,5-dimethylphenyl)-2-naphthalen-1-yl-2H-pyrrol-5-one

4-(3,5-dimethylanilino)-1-(3,5-dimethylphenyl)-2-naphthalen-1-yl-2H-pyrrol-5-one (PubChem CID 4314140) has the molecular formula C30H28N2O and a molecular weight of 432.57 g/mol. Its IUPAC name is 4-(3,5-dimethylanilino)-1-(3,5-dimethylphenyl)-2-naphthalen-1-yl-2H-pyrrol-5-one.

Molecular Properties

Compound Name4-(3,5-dimethylanilino)-1-(3,5-dimethylphenyl)-2-naphthalen-1-yl-2H-pyrrol-5-one
PubChem CID4314140
Molecular FormulaC30H28N2O
Molecular Weight432.57 g/mol
Exact Mass432.22
IUPAC Name4-(3,5-dimethylanilino)-1-(3,5-dimethylphenyl)-2-naphthalen-1-yl-2H-pyrrol-5-one
SMILESCc1cc(C)cc(NC2=CC(c3cccc4ccccc34)N(c3cc(C)cc(C)c3)C2=O)c1
InChIInChI=1S/C30H28N2O/c1-19-12-20(2)15-24(14-19)31-28-18-29(27-11-7-9-23-8-5-6-10-26(23)27)32(30(28)33)25-16-21(3)13-22(4)17-25/h5-18,29,31H,1-4H3
InChIKeyKIJUUHCEMHWADZ-UHFFFAOYSA-N
XLogP7.16
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.57
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylanilino)-1-(3,5-dimethylphenyl)-2-naphthalen-1-yl-2H-pyrrol-5-one?
The IUPAC name of 4-(3,5-dimethylanilino)-1-(3,5-dimethylphenyl)-2-naphthalen-1-yl-2H-pyrrol-5-one (CID 4314140) is 4-(3,5-dimethylanilino)-1-(3,5-dimethylphenyl)-2-naphthalen-1-yl-2H-pyrrol-5-one.
What is the SMILES notation for 4-(3,5-dimethylanilino)-1-(3,5-dimethylphenyl)-2-naphthalen-1-yl-2H-pyrrol-5-one?
The canonical SMILES for 4-(3,5-dimethylanilino)-1-(3,5-dimethylphenyl)-2-naphthalen-1-yl-2H-pyrrol-5-one is Cc1cc(C)cc(NC2=CC(c3cccc4ccccc34)N(c3cc(C)cc(C)c3)C2=O)c1.
What is the InChIKey of 4-(3,5-dimethylanilino)-1-(3,5-dimethylphenyl)-2-naphthalen-1-yl-2H-pyrrol-5-one?
The InChIKey is KIJUUHCEMHWADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O/c1-19-12-20(2)15-24(14-19)31-28-18-29(27-11-7-9-23-8-5-6-10-26(23)27)32(30(28)33)25-16-21(3)13-22(4)17-25/h5-18,29,31H,1-4H3.
What are the key properties of 4-(3,5-dimethylanilino)-1-(3,5-dimethylphenyl)-2-naphthalen-1-yl-2H-pyrrol-5-one?
4-(3,5-dimethylanilino)-1-(3,5-dimethylphenyl)-2-naphthalen-1-yl-2H-pyrrol-5-one has a molecular weight of 432.57 g/mol, XLogP of 7.16, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylanilino)-1-(3,5-dimethylphenyl)-2-naphthalen-1-yl-2H-pyrrol-5-one is sourced from PubChem (CID 4314140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).