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

C27H26N2O3 — CID 110593913

IUPAC3-(2,3-dimethylanilino)-4-phenyl-1-(3-propoxyphenyl)pyrrole-2,5-dione
SMILESCCCOc1cccc(N2C(=O)C(Nc3cccc(C)c3C)=C(c3ccccc3)C2=O)c1
InChIInChI=1S/C27H26N2O3/c1-4-16-32-22-14-9-13-21(17-22)29-26(30)24(20-11-6-5-7-12-20)25(27(29)31)28-23-15-8-10-18(2)19(23)3/h5-15,17,28H,4,16H2,1-3H3
InChIKeySCGQOQZXBTYZIW-UHFFFAOYSA-N
MW426.52 g/mol
LogP5.49
Rot. Bonds7

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

3-(2,3-dimethylanilino)-4-phenyl-1-(3-propoxyphenyl)pyrrole-2,5-dione (PubChem CID 110593913) has the molecular formula C27H26N2O3 and a molecular weight of 426.52 g/mol. Its IUPAC name is 3-(2,3-dimethylanilino)-4-phenyl-1-(3-propoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(2,3-dimethylanilino)-4-phenyl-1-(3-propoxyphenyl)pyrrole-2,5-dione
PubChem CID110593913
Molecular FormulaC27H26N2O3
Molecular Weight426.52 g/mol
Exact Mass426.19
IUPAC Name3-(2,3-dimethylanilino)-4-phenyl-1-(3-propoxyphenyl)pyrrole-2,5-dione
SMILESCCCOc1cccc(N2C(=O)C(Nc3cccc(C)c3C)=C(c3ccccc3)C2=O)c1
InChIInChI=1S/C27H26N2O3/c1-4-16-32-22-14-9-13-21(17-22)29-26(30)24(20-11-6-5-7-12-20)25(27(29)31)28-23-15-8-10-18(2)19(23)3/h5-15,17,28H,4,16H2,1-3H3
InChIKeySCGQOQZXBTYZIW-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

3-(2,3-dimethylanilino)-4-(4-methylphenyl)-1-(3-propoxyphenyl)pyrrole-2,5-dione
CID 110600200
3-anilino-4-phenyl-1-(3-propoxyphenyl)pyrrole-2,5-dione
CID 110593914
3-(2,3-dimethylanilino)-4-(3,4-dimethylphenyl)-1-(3-ethoxyphenyl)pyrrole-2,5-dione
CID 110588547
3-(4-methoxyanilino)-4-phenyl-1-(3-propoxyphenyl)pyrrole-2,5-dione
CID 110593907
3-[4-(dimethylamino)anilino]-4-phenyl-1-(3-propoxyphenyl)pyrrole-2,5-dione
CID 110593898
1-(2-methylphenyl)-3-phenyl-4-(3-propoxyanilino)pyrrole-2,5-dione
CID 110596058
3-(3,4-dimethylanilino)-4-(4-methylphenyl)-1-(3-propoxyphenyl)pyrrole-2,5-dione
CID 110600196
1-(3-chloro-4-fluorophenyl)-3-(2,3-dimethylanilino)-4-phenylpyrrole-2,5-dione
CID 110595486
3-(2,3-dimethylanilino)-4-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione
CID 110593941
1-(3-methoxyphenyl)-3-(4-methoxyphenyl)-4-(3-propoxyanilino)pyrrole-2,5-dione
CID 110592505
1-(3-chlorophenyl)-3-(4-chlorophenyl)-4-(2,3-dimethylanilino)pyrrole-2,5-dione
CID 110599929
1-(2,3-dimethylphenyl)-3-(4-fluorophenyl)-4-(3-propoxyanilino)pyrrole-2,5-dione
CID 110586975

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethylanilino)-4-phenyl-1-(3-propoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(2,3-dimethylanilino)-4-phenyl-1-(3-propoxyphenyl)pyrrole-2,5-dione (CID 110593913) is 3-(2,3-dimethylanilino)-4-phenyl-1-(3-propoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(2,3-dimethylanilino)-4-phenyl-1-(3-propoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(2,3-dimethylanilino)-4-phenyl-1-(3-propoxyphenyl)pyrrole-2,5-dione is CCCOc1cccc(N2C(=O)C(Nc3cccc(C)c3C)=C(c3ccccc3)C2=O)c1.
What is the InChIKey of 3-(2,3-dimethylanilino)-4-phenyl-1-(3-propoxyphenyl)pyrrole-2,5-dione?
The InChIKey is SCGQOQZXBTYZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O3/c1-4-16-32-22-14-9-13-21(17-22)29-26(30)24(20-11-6-5-7-12-20)25(27(29)31)28-23-15-8-10-18(2)19(23)3/h5-15,17,28H,4,16H2,1-3H3.
What are the key properties of 3-(2,3-dimethylanilino)-4-phenyl-1-(3-propoxyphenyl)pyrrole-2,5-dione?
3-(2,3-dimethylanilino)-4-phenyl-1-(3-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-(2,3-dimethylanilino)-4-phenyl-1-(3-propoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110593913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).