1-(3-chlorophenyl)-3-(3,5-dimethylanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione

C25H21ClN2O3 — CID 110593552

IUPAC1-(3-chlorophenyl)-3-(3,5-dimethylanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
SMILESCOc1ccc(C2=C(Nc3cc(C)cc(C)c3)C(=O)N(c3cccc(Cl)c3)C2=O)cc1
InChIInChI=1S/C25H21ClN2O3/c1-15-11-16(2)13-19(12-15)27-23-22(17-7-9-21(31-3)10-8-17)24(29)28(25(23)30)20-6-4-5-18(26)14-20/h4-14,27H,1-3H3
InChIKeyXKQKYYFCXKBDSK-UHFFFAOYSA-N
MW432.91 g/mol
LogP5.36
Rot. Bonds5

About 1-(3-chlorophenyl)-3-(3,5-dimethylanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione

1-(3-chlorophenyl)-3-(3,5-dimethylanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione (PubChem CID 110593552) has the molecular formula C25H21ClN2O3 and a molecular weight of 432.91 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-(3,5-dimethylanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-(3,5-dimethylanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
PubChem CID110593552
Molecular FormulaC25H21ClN2O3
Molecular Weight432.91 g/mol
Exact Mass432.12
IUPAC Name1-(3-chlorophenyl)-3-(3,5-dimethylanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
SMILESCOc1ccc(C2=C(Nc3cc(C)cc(C)c3)C(=O)N(c3cccc(Cl)c3)C2=O)cc1
InChIInChI=1S/C25H21ClN2O3/c1-15-11-16(2)13-19(12-15)27-23-22(17-7-9-21(31-3)10-8-17)24(29)28(25(23)30)20-6-4-5-18(26)14-20/h4-14,27H,1-3H3
InChIKeyXKQKYYFCXKBDSK-UHFFFAOYSA-N
XLogP5.36
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.91
LogP ≤ 55.36
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-(3,5-dimethylanilino)-1-(3-methoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110600229
3-(3,5-dimethylanilino)-1-(4-fluorophenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593263
3-(4-chlorophenyl)-4-(3,5-dimethylanilino)-1-(3-ethoxyphenyl)pyrrole-2,5-dione
CID 110599000
3-(3-methoxyanilino)-4-(4-methoxyphenyl)-1-(3-methylphenyl)pyrrole-2,5-dione
CID 110593580
3-(3-methoxyanilino)-1-(3-methoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110600222
3-(4-fluoroanilino)-4-(4-methoxyphenyl)-1-(3-methylphenyl)pyrrole-2,5-dione
CID 110593586
3-(3,4-dimethoxyphenyl)-4-(3,5-dimethylanilino)-1-(3-methylphenyl)pyrrole-2,5-dione
CID 110597229
1-(3-ethoxyphenyl)-3-(4-methoxyanilino)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110600258
3-[4-(dimethylamino)anilino]-4-(4-methoxyphenyl)-1-(3-methylphenyl)pyrrole-2,5-dione
CID 110593585
1-(3-chlorophenyl)-3-(2,5-dimethoxyanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110587083
1-(3-chlorophenyl)-3-(4-chlorophenyl)-4-(4-ethoxyanilino)pyrrole-2,5-dione
CID 110599927
3-anilino-1-(3-chlorophenyl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110588311

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-(3,5-dimethylanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 1-(3-chlorophenyl)-3-(3,5-dimethylanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione (CID 110593552) is 1-(3-chlorophenyl)-3-(3,5-dimethylanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(3-chlorophenyl)-3-(3,5-dimethylanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(3-chlorophenyl)-3-(3,5-dimethylanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione is COc1ccc(C2=C(Nc3cc(C)cc(C)c3)C(=O)N(c3cccc(Cl)c3)C2=O)cc1.
What is the InChIKey of 1-(3-chlorophenyl)-3-(3,5-dimethylanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione?
The InChIKey is XKQKYYFCXKBDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O3/c1-15-11-16(2)13-19(12-15)27-23-22(17-7-9-21(31-3)10-8-17)24(29)28(25(23)30)20-6-4-5-18(26)14-20/h4-14,27H,1-3H3.
What are the key properties of 1-(3-chlorophenyl)-3-(3,5-dimethylanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione?
1-(3-chlorophenyl)-3-(3,5-dimethylanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione has a molecular weight of 432.91 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-(3,5-dimethylanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110593552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).