3-(2,5-dimethylanilino)-4-phenyl-1-(2-propoxyphenyl)pyrrole-2,5-dione

C27H26N2O3 — CID 110595786

IUPAC3-(2,5-dimethylanilino)-4-phenyl-1-(2-propoxyphenyl)pyrrole-2,5-dione
SMILESCCCOc1ccccc1N1C(=O)C(Nc2cc(C)ccc2C)=C(c2ccccc2)C1=O
InChIInChI=1S/C27H26N2O3/c1-4-16-32-23-13-9-8-12-22(23)29-26(30)24(20-10-6-5-7-11-20)25(27(29)31)28-21-17-18(2)14-15-19(21)3/h5-15,17,28H,4,16H2,1-3H3
InChIKeyOGVRZUQGCNALLC-UHFFFAOYSA-N
MW426.52 g/mol
LogP5.49
Rot. Bonds7

About 3-(2,5-dimethylanilino)-4-phenyl-1-(2-propoxyphenyl)pyrrole-2,5-dione

3-(2,5-dimethylanilino)-4-phenyl-1-(2-propoxyphenyl)pyrrole-2,5-dione (PubChem CID 110595786) has the molecular formula C27H26N2O3 and a molecular weight of 426.52 g/mol. Its IUPAC name is 3-(2,5-dimethylanilino)-4-phenyl-1-(2-propoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(2,5-dimethylanilino)-4-phenyl-1-(2-propoxyphenyl)pyrrole-2,5-dione
PubChem CID110595786
Molecular FormulaC27H26N2O3
Molecular Weight426.52 g/mol
Exact Mass426.19
IUPAC Name3-(2,5-dimethylanilino)-4-phenyl-1-(2-propoxyphenyl)pyrrole-2,5-dione
SMILESCCCOc1ccccc1N1C(=O)C(Nc2cc(C)ccc2C)=C(c2ccccc2)C1=O
InChIInChI=1S/C27H26N2O3/c1-4-16-32-23-13-9-8-12-22(23)29-26(30)24(20-10-6-5-7-11-20)25(27(29)31)28-21-17-18(2)14-15-19(21)3/h5-15,17,28H,4,16H2,1-3H3
InChIKeyOGVRZUQGCNALLC-UHFFFAOYSA-N
XLogP5.49
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.52
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-dimethylphenyl)-3-(2-ethoxyanilino)-4-phenylpyrrole-2,5-dione
CID 110595415
3-(3,4-dimethylanilino)-4-(4-fluorophenyl)-1-(2-propoxyphenyl)pyrrole-2,5-dione
CID 110587240
3-(4-chlorophenyl)-4-(2,5-dimethylanilino)-1-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110600008
3-(2,5-dimethylanilino)-4-(4-fluorophenyl)-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110587211
3-(1,3-benzodioxol-5-ylamino)-4-(4-methylphenyl)-1-(2-propoxyphenyl)pyrrole-2,5-dione
CID 110574295
3-(2,5-dimethylanilino)-1-(2-fluorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110586809
1-(2-methylphenyl)-3-phenyl-4-(3-propoxyanilino)pyrrole-2,5-dione
CID 110596058
3-(5-chloro-2-methylanilino)-4-(3,4-dimethylphenyl)-1-(2-ethoxyphenyl)pyrrole-2,5-dione
CID 110589336
3-(3,4-dimethylphenyl)-4-(2-ethoxyanilino)-1-(2-ethoxyphenyl)pyrrole-2,5-dione
CID 110589335
3-hydroxy-4-phenyl-1-(2-propoxyphenyl)pyrrole-2,5-dione
CID 110581255
3-(2-ethoxyanilino)-1-(2-methoxyphenyl)-4-phenylpyrrole-2,5-dione
CID 110595834
1-(2,3-dimethylphenyl)-3-(2-ethoxyanilino)-4-phenylpyrrole-2,5-dione
CID 110595443

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylanilino)-4-phenyl-1-(2-propoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(2,5-dimethylanilino)-4-phenyl-1-(2-propoxyphenyl)pyrrole-2,5-dione (CID 110595786) is 3-(2,5-dimethylanilino)-4-phenyl-1-(2-propoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(2,5-dimethylanilino)-4-phenyl-1-(2-propoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(2,5-dimethylanilino)-4-phenyl-1-(2-propoxyphenyl)pyrrole-2,5-dione is CCCOc1ccccc1N1C(=O)C(Nc2cc(C)ccc2C)=C(c2ccccc2)C1=O.
What is the InChIKey of 3-(2,5-dimethylanilino)-4-phenyl-1-(2-propoxyphenyl)pyrrole-2,5-dione?
The InChIKey is OGVRZUQGCNALLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O3/c1-4-16-32-23-13-9-8-12-22(23)29-26(30)24(20-10-6-5-7-11-20)25(27(29)31)28-21-17-18(2)14-15-19(21)3/h5-15,17,28H,4,16H2,1-3H3.
What are the key properties of 3-(2,5-dimethylanilino)-4-phenyl-1-(2-propoxyphenyl)pyrrole-2,5-dione?
3-(2,5-dimethylanilino)-4-phenyl-1-(2-propoxyphenyl)pyrrole-2,5-dione has a molecular weight of 426.52 g/mol, XLogP of 5.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylanilino)-4-phenyl-1-(2-propoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110595786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).