3-(N-methylanilino)-1-octyl-4-phenylpyrrole-2,5-dione

C25H30N2O2 — CID 110560237

IUPAC3-(N-methylanilino)-1-octyl-4-phenylpyrrole-2,5-dione
SMILESCCCCCCCCN1C(=O)C(c2ccccc2)=C(N(C)c2ccccc2)C1=O
InChIInChI=1S/C25H30N2O2/c1-3-4-5-6-7-14-19-27-24(28)22(20-15-10-8-11-16-20)23(25(27)29)26(2)21-17-12-9-13-18-21/h8-13,15-18H,3-7,14,19H2,1-2H3
InChIKeyVUAOVMLSGUAEJP-UHFFFAOYSA-N
MW390.53 g/mol
LogP5.26
Rot. Bonds10

About 3-(N-methylanilino)-1-octyl-4-phenylpyrrole-2,5-dione

3-(N-methylanilino)-1-octyl-4-phenylpyrrole-2,5-dione (PubChem CID 110560237) has the molecular formula C25H30N2O2 and a molecular weight of 390.53 g/mol. Its IUPAC name is 3-(N-methylanilino)-1-octyl-4-phenylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(N-methylanilino)-1-octyl-4-phenylpyrrole-2,5-dione
PubChem CID110560237
Molecular FormulaC25H30N2O2
Molecular Weight390.53 g/mol
Exact Mass390.23
IUPAC Name3-(N-methylanilino)-1-octyl-4-phenylpyrrole-2,5-dione
SMILESCCCCCCCCN1C(=O)C(c2ccccc2)=C(N(C)c2ccccc2)C1=O
InChIInChI=1S/C25H30N2O2/c1-3-4-5-6-7-14-19-27-24(28)22(20-15-10-8-11-16-20)23(25(27)29)26(2)21-17-12-9-13-18-21/h8-13,15-18H,3-7,14,19H2,1-2H3
InChIKeyVUAOVMLSGUAEJP-UHFFFAOYSA-N
XLogP5.26
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.53
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(N-methylanilino)-1-octyl-4-phenylpyrrole-2,5-dione?
The IUPAC name of 3-(N-methylanilino)-1-octyl-4-phenylpyrrole-2,5-dione (CID 110560237) is 3-(N-methylanilino)-1-octyl-4-phenylpyrrole-2,5-dione.
What is the SMILES notation for 3-(N-methylanilino)-1-octyl-4-phenylpyrrole-2,5-dione?
The canonical SMILES for 3-(N-methylanilino)-1-octyl-4-phenylpyrrole-2,5-dione is CCCCCCCCN1C(=O)C(c2ccccc2)=C(N(C)c2ccccc2)C1=O.
What is the InChIKey of 3-(N-methylanilino)-1-octyl-4-phenylpyrrole-2,5-dione?
The InChIKey is VUAOVMLSGUAEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O2/c1-3-4-5-6-7-14-19-27-24(28)22(20-15-10-8-11-16-20)23(25(27)29)26(2)21-17-12-9-13-18-21/h8-13,15-18H,3-7,14,19H2,1-2H3.
What are the key properties of 3-(N-methylanilino)-1-octyl-4-phenylpyrrole-2,5-dione?
3-(N-methylanilino)-1-octyl-4-phenylpyrrole-2,5-dione has a molecular weight of 390.53 g/mol, XLogP of 5.26, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-methylanilino)-1-octyl-4-phenylpyrrole-2,5-dione is sourced from PubChem (CID 110560237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).