3-[4-(dimethylamino)anilino]-4-phenyl-1-(3-propoxyphenyl)pyrrole-2,5-dione

C27H27N3O3 — CID 110593898

IUPAC3-[4-(dimethylamino)anilino]-4-phenyl-1-(3-propoxyphenyl)pyrrole-2,5-dione
SMILESCCCOc1cccc(N2C(=O)C(Nc3ccc(N(C)C)cc3)=C(c3ccccc3)C2=O)c1
InChIInChI=1S/C27H27N3O3/c1-4-17-33-23-12-8-11-22(18-23)30-26(31)24(19-9-6-5-7-10-19)25(27(30)32)28-20-13-15-21(16-14-20)29(2)3/h5-16,18,28H,4,17H2,1-3H3
InChIKeyFYQYNAMTIOFMNG-UHFFFAOYSA-N
MW441.53 g/mol
LogP4.94
Rot. Bonds8

About 3-[4-(dimethylamino)anilino]-4-phenyl-1-(3-propoxyphenyl)pyrrole-2,5-dione

3-[4-(dimethylamino)anilino]-4-phenyl-1-(3-propoxyphenyl)pyrrole-2,5-dione (PubChem CID 110593898) has the molecular formula C27H27N3O3 and a molecular weight of 441.53 g/mol. Its IUPAC name is 3-[4-(dimethylamino)anilino]-4-phenyl-1-(3-propoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[4-(dimethylamino)anilino]-4-phenyl-1-(3-propoxyphenyl)pyrrole-2,5-dione
PubChem CID110593898
Molecular FormulaC27H27N3O3
Molecular Weight441.53 g/mol
Exact Mass441.21
IUPAC Name3-[4-(dimethylamino)anilino]-4-phenyl-1-(3-propoxyphenyl)pyrrole-2,5-dione
SMILESCCCOc1cccc(N2C(=O)C(Nc3ccc(N(C)C)cc3)=C(c3ccccc3)C2=O)c1
InChIInChI=1S/C27H27N3O3/c1-4-17-33-23-12-8-11-22(18-23)30-26(31)24(19-9-6-5-7-10-19)25(27(30)32)28-20-13-15-21(16-14-20)29(2)3/h5-16,18,28H,4,17H2,1-3H3
InChIKeyFYQYNAMTIOFMNG-UHFFFAOYSA-N
XLogP4.94
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-anilino-4-phenyl-1-(3-propoxyphenyl)pyrrole-2,5-dione
CID 110593914
3-(4-methoxyanilino)-4-phenyl-1-(3-propoxyphenyl)pyrrole-2,5-dione
CID 110593907
3-(2,3-dimethylanilino)-4-phenyl-1-(3-propoxyphenyl)pyrrole-2,5-dione
CID 110593913
3-(3,4-dimethylanilino)-4-(4-methylphenyl)-1-(3-propoxyphenyl)pyrrole-2,5-dione
CID 110600196
1-(3-methoxyphenyl)-3-(4-methoxyphenyl)-4-(3-propoxyanilino)pyrrole-2,5-dione
CID 110592505
1-(2-methylphenyl)-3-phenyl-4-(3-propoxyanilino)pyrrole-2,5-dione
CID 110596058
3-[4-(dimethylamino)anilino]-4-(4-methoxyphenyl)-1-(3-methylphenyl)pyrrole-2,5-dione
CID 110593585
3-(3,4-dimethoxyphenyl)-1-phenyl-4-(3-propoxyanilino)pyrrole-2,5-dione
CID 110597204
3-[4-(dimethylamino)anilino]-1-(4-fluorophenyl)-4-phenylpyrrole-2,5-dione
CID 110595070
3-anilino-4-(4-chlorophenyl)-1-(3-ethoxyphenyl)pyrrole-2,5-dione
CID 110599011
3-(4-methoxyphenyl)-4-(N-methylanilino)-1-(3-propoxyphenyl)pyrrole-2,5-dione
CID 110555615
1-[3-(dimethylamino)phenyl]-3-(4-ethoxyanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110587480

Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)anilino]-4-phenyl-1-(3-propoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-[4-(dimethylamino)anilino]-4-phenyl-1-(3-propoxyphenyl)pyrrole-2,5-dione (CID 110593898) is 3-[4-(dimethylamino)anilino]-4-phenyl-1-(3-propoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[4-(dimethylamino)anilino]-4-phenyl-1-(3-propoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-[4-(dimethylamino)anilino]-4-phenyl-1-(3-propoxyphenyl)pyrrole-2,5-dione is CCCOc1cccc(N2C(=O)C(Nc3ccc(N(C)C)cc3)=C(c3ccccc3)C2=O)c1.
What is the InChIKey of 3-[4-(dimethylamino)anilino]-4-phenyl-1-(3-propoxyphenyl)pyrrole-2,5-dione?
The InChIKey is FYQYNAMTIOFMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3/c1-4-17-33-23-12-8-11-22(18-23)30-26(31)24(19-9-6-5-7-10-19)25(27(30)32)28-20-13-15-21(16-14-20)29(2)3/h5-16,18,28H,4,17H2,1-3H3.
What are the key properties of 3-[4-(dimethylamino)anilino]-4-phenyl-1-(3-propoxyphenyl)pyrrole-2,5-dione?
3-[4-(dimethylamino)anilino]-4-phenyl-1-(3-propoxyphenyl)pyrrole-2,5-dione has a molecular weight of 441.53 g/mol, XLogP of 4.94, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)anilino]-4-phenyl-1-(3-propoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110593898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).