1-[3-(dimethylamino)phenyl]-3-(3,4-dimethylphenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione

C27H27N3O3 — CID 110589902

IUPAC1-[3-(dimethylamino)phenyl]-3-(3,4-dimethylphenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione
SMILESCOc1ccc(NC2=C(c3ccc(C)c(C)c3)C(=O)N(c3cccc(N(C)C)c3)C2=O)cc1
InChIInChI=1S/C27H27N3O3/c1-17-9-10-19(15-18(17)2)24-25(28-20-11-13-23(33-5)14-12-20)27(32)30(26(24)31)22-8-6-7-21(16-22)29(3)4/h6-16,28H,1-5H3
InChIKeyFWQGATWIAJAPQR-UHFFFAOYSA-N
MW441.53 g/mol
LogP4.77
Rot. Bonds6

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

1-[3-(dimethylamino)phenyl]-3-(3,4-dimethylphenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione (PubChem CID 110589902) has the molecular formula C27H27N3O3 and a molecular weight of 441.53 g/mol. Its IUPAC name is 1-[3-(dimethylamino)phenyl]-3-(3,4-dimethylphenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[3-(dimethylamino)phenyl]-3-(3,4-dimethylphenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione
PubChem CID110589902
Molecular FormulaC27H27N3O3
Molecular Weight441.53 g/mol
Exact Mass441.21
IUPAC Name1-[3-(dimethylamino)phenyl]-3-(3,4-dimethylphenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione
SMILESCOc1ccc(NC2=C(c3ccc(C)c(C)c3)C(=O)N(c3cccc(N(C)C)c3)C2=O)cc1
InChIInChI=1S/C27H27N3O3/c1-17-9-10-19(15-18(17)2)24-25(28-20-11-13-23(33-5)14-12-20)27(32)30(26(24)31)22-8-6-7-21(16-22)29(3)4/h6-16,28H,1-5H3
InChIKeyFWQGATWIAJAPQR-UHFFFAOYSA-N
XLogP4.77
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(dimethylamino)anilino]-4-(3,4-dimethylphenyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110589388
3-(3,4-dimethylphenyl)-1-(3-fluorophenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione
CID 110589258
3-[4-(dimethylamino)anilino]-4-(4-methoxyphenyl)-1-(3-methylphenyl)pyrrole-2,5-dione
CID 110593585
3-anilino-4-(3,4-dimethylphenyl)-1-(3-methoxyphenyl)pyrrole-2,5-dione
CID 110588532
1-(3,4-dimethylphenyl)-3-(4-methoxyanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593384
1-[3-(dimethylamino)phenyl]-3-(3-fluoroanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593805
1-[3-(dimethylamino)phenyl]-3-(2,5-dimethylanilino)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110589906
3-(3-chloro-4-methoxyanilino)-4-(3,4-dimethylphenyl)-1-(3-methoxyphenyl)pyrrole-2,5-dione
CID 110588522
1-(3-chloro-2-methylphenyl)-3-(3,4-dimethylphenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione
CID 110589321
1-[3-(dimethylamino)phenyl]-3-(4-ethoxyanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110587480
3-(3,4-dimethoxyphenyl)-1-(3-fluorophenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione
CID 110597165
1-(3,4-dimethylphenyl)-3-(4-ethylanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593387

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)phenyl]-3-(3,4-dimethylphenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione?
The IUPAC name of 1-[3-(dimethylamino)phenyl]-3-(3,4-dimethylphenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione (CID 110589902) is 1-[3-(dimethylamino)phenyl]-3-(3,4-dimethylphenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione.
What is the SMILES notation for 1-[3-(dimethylamino)phenyl]-3-(3,4-dimethylphenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione?
The canonical SMILES for 1-[3-(dimethylamino)phenyl]-3-(3,4-dimethylphenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione is COc1ccc(NC2=C(c3ccc(C)c(C)c3)C(=O)N(c3cccc(N(C)C)c3)C2=O)cc1.
What is the InChIKey of 1-[3-(dimethylamino)phenyl]-3-(3,4-dimethylphenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione?
The InChIKey is FWQGATWIAJAPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3/c1-17-9-10-19(15-18(17)2)24-25(28-20-11-13-23(33-5)14-12-20)27(32)30(26(24)31)22-8-6-7-21(16-22)29(3)4/h6-16,28H,1-5H3.
What are the key properties of 1-[3-(dimethylamino)phenyl]-3-(3,4-dimethylphenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione?
1-[3-(dimethylamino)phenyl]-3-(3,4-dimethylphenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione has a molecular weight of 441.53 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)phenyl]-3-(3,4-dimethylphenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione is sourced from PubChem (CID 110589902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).