3-(3,4-dimethylphenyl)-4-(N-ethylanilino)-1-naphthalen-1-ylpyrrole-2,5-dione

C30H26N2O2 — CID 110550412

IUPAC3-(3,4-dimethylphenyl)-4-(N-ethylanilino)-1-naphthalen-1-ylpyrrole-2,5-dione
SMILESCCN(C1=C(c2ccc(C)c(C)c2)C(=O)N(c2cccc3ccccc23)C1=O)c1ccccc1
InChIInChI=1S/C30H26N2O2/c1-4-31(24-13-6-5-7-14-24)28-27(23-18-17-20(2)21(3)19-23)29(33)32(30(28)34)26-16-10-12-22-11-8-9-15-25(22)26/h5-19H,4H2,1-3H3
InChIKeyYSNRAUVTEHOEPW-UHFFFAOYSA-N
MW446.55 g/mol
LogP6.27
Rot. Bonds5

About 3-(3,4-dimethylphenyl)-4-(N-ethylanilino)-1-naphthalen-1-ylpyrrole-2,5-dione

3-(3,4-dimethylphenyl)-4-(N-ethylanilino)-1-naphthalen-1-ylpyrrole-2,5-dione (PubChem CID 110550412) has the molecular formula C30H26N2O2 and a molecular weight of 446.55 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-4-(N-ethylanilino)-1-naphthalen-1-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-4-(N-ethylanilino)-1-naphthalen-1-ylpyrrole-2,5-dione
PubChem CID110550412
Molecular FormulaC30H26N2O2
Molecular Weight446.55 g/mol
Exact Mass446.20
IUPAC Name3-(3,4-dimethylphenyl)-4-(N-ethylanilino)-1-naphthalen-1-ylpyrrole-2,5-dione
SMILESCCN(C1=C(c2ccc(C)c(C)c2)C(=O)N(c2cccc3ccccc23)C1=O)c1ccccc1
InChIInChI=1S/C30H26N2O2/c1-4-31(24-13-6-5-7-14-24)28-27(23-18-17-20(2)21(3)19-23)29(33)32(30(28)34)26-16-10-12-22-11-8-9-15-25(22)26/h5-19H,4H2,1-3H3
InChIKeyYSNRAUVTEHOEPW-UHFFFAOYSA-N
XLogP6.27
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.55
LogP ≤ 56.27
H-Bond Donors ≤ 50
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-(3,4-dimethylphenyl)-4-(N-ethylanilino)-1-naphthalen-1-ylpyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dimethylphenyl)-4-(N-ethylanilino)-1-naphthalen-1-ylpyrrole-2,5-dione (CID 110550412) is 3-(3,4-dimethylphenyl)-4-(N-ethylanilino)-1-naphthalen-1-ylpyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-4-(N-ethylanilino)-1-naphthalen-1-ylpyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dimethylphenyl)-4-(N-ethylanilino)-1-naphthalen-1-ylpyrrole-2,5-dione is CCN(C1=C(c2ccc(C)c(C)c2)C(=O)N(c2cccc3ccccc23)C1=O)c1ccccc1.
What is the InChIKey of 3-(3,4-dimethylphenyl)-4-(N-ethylanilino)-1-naphthalen-1-ylpyrrole-2,5-dione?
The InChIKey is YSNRAUVTEHOEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2O2/c1-4-31(24-13-6-5-7-14-24)28-27(23-18-17-20(2)21(3)19-23)29(33)32(30(28)34)26-16-10-12-22-11-8-9-15-25(22)26/h5-19H,4H2,1-3H3.
What are the key properties of 3-(3,4-dimethylphenyl)-4-(N-ethylanilino)-1-naphthalen-1-ylpyrrole-2,5-dione?
3-(3,4-dimethylphenyl)-4-(N-ethylanilino)-1-naphthalen-1-ylpyrrole-2,5-dione has a molecular weight of 446.55 g/mol, XLogP of 6.27, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-4-(N-ethylanilino)-1-naphthalen-1-ylpyrrole-2,5-dione is sourced from PubChem (CID 110550412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).