1-(3-butoxypropyl)-3-(5-chloro-2-methylanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione

C25H29ClN2O4 — CID 110593113

IUPAC1-(3-butoxypropyl)-3-(5-chloro-2-methylanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
SMILESCCCCOCCCN1C(=O)C(Nc2cc(Cl)ccc2C)=C(c2ccc(OC)cc2)C1=O
InChIInChI=1S/C25H29ClN2O4/c1-4-5-14-32-15-6-13-28-24(29)22(18-8-11-20(31-3)12-9-18)23(25(28)30)27-21-16-19(26)10-7-17(21)2/h7-12,16,27H,4-6,13-15H2,1-3H3
InChIKeyYOFNGXMFUGLWRD-UHFFFAOYSA-N
MW456.97 g/mol
LogP5.06
Rot. Bonds11

About 1-(3-butoxypropyl)-3-(5-chloro-2-methylanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione

1-(3-butoxypropyl)-3-(5-chloro-2-methylanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione (PubChem CID 110593113) has the molecular formula C25H29ClN2O4 and a molecular weight of 456.97 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-3-(5-chloro-2-methylanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3-butoxypropyl)-3-(5-chloro-2-methylanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
PubChem CID110593113
Molecular FormulaC25H29ClN2O4
Molecular Weight456.97 g/mol
Exact Mass456.18
IUPAC Name1-(3-butoxypropyl)-3-(5-chloro-2-methylanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
SMILESCCCCOCCCN1C(=O)C(Nc2cc(Cl)ccc2C)=C(c2ccc(OC)cc2)C1=O
InChIInChI=1S/C25H29ClN2O4/c1-4-5-14-32-15-6-13-28-24(29)22(18-8-11-20(31-3)12-9-18)23(25(28)30)27-21-16-19(26)10-7-17(21)2/h7-12,16,27H,4-6,13-15H2,1-3H3
InChIKeyYOFNGXMFUGLWRD-UHFFFAOYSA-N
XLogP5.06
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.97
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-butoxypropyl)-3-(5-chloro-2-methylanilino)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110589144
3-(5-chloro-2-methylanilino)-4-(4-fluorophenyl)-1-(3-methoxypropyl)pyrrole-2,5-dione
CID 110586368
3-(4-chlorophenyl)-4-(2,5-dimethylanilino)-1-(3-methoxypropyl)pyrrole-2,5-dione
CID 110599397
3-(4-chlorophenyl)-4-(2,5-dimethoxyanilino)-1-(3-ethoxypropyl)pyrrole-2,5-dione
CID 110599570
3-(5-chloro-2-methylanilino)-1-[(2-chlorophenyl)methyl]-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110592636
3-(5-chloro-2-methylanilino)-1-(2-methoxyethyl)-4-phenylpyrrole-2,5-dione
CID 110594593
3-(5-chloro-2-methylanilino)-4-(3,4-dimethylphenyl)-1-propylpyrrole-2,5-dione
CID 110588845
3-(3,4-dimethylanilino)-4-(4-methoxyphenyl)-1-(3-methoxypropyl)pyrrole-2,5-dione
CID 110592959
3-(5-chloro-2-methylanilino)-4-phenyl-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110594677
3-(2,5-dimethylanilino)-4-(4-ethoxyphenyl)-1-(3-ethoxypropyl)pyrrole-2,5-dione
CID 110588052
1-(3-butoxypropyl)-3-(3-chloro-2-methylanilino)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110589142
3-(5-chloro-2-methylanilino)-4-(4-ethoxyphenyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110588182

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxypropyl)-3-(5-chloro-2-methylanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 1-(3-butoxypropyl)-3-(5-chloro-2-methylanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione (CID 110593113) is 1-(3-butoxypropyl)-3-(5-chloro-2-methylanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(3-butoxypropyl)-3-(5-chloro-2-methylanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(3-butoxypropyl)-3-(5-chloro-2-methylanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione is CCCCOCCCN1C(=O)C(Nc2cc(Cl)ccc2C)=C(c2ccc(OC)cc2)C1=O.
What is the InChIKey of 1-(3-butoxypropyl)-3-(5-chloro-2-methylanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione?
The InChIKey is YOFNGXMFUGLWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN2O4/c1-4-5-14-32-15-6-13-28-24(29)22(18-8-11-20(31-3)12-9-18)23(25(28)30)27-21-16-19(26)10-7-17(21)2/h7-12,16,27H,4-6,13-15H2,1-3H3.
What are the key properties of 1-(3-butoxypropyl)-3-(5-chloro-2-methylanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione?
1-(3-butoxypropyl)-3-(5-chloro-2-methylanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione has a molecular weight of 456.97 g/mol, XLogP of 5.06, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropyl)-3-(5-chloro-2-methylanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110593113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).