3-(4-chlorophenyl)-4-(2,5-dimethoxyanilino)-1-(3-ethoxypropyl)pyrrole-2,5-dione

C23H25ClN2O5 — CID 110599570

IUPAC3-(4-chlorophenyl)-4-(2,5-dimethoxyanilino)-1-(3-ethoxypropyl)pyrrole-2,5-dione
SMILESCCOCCCN1C(=O)C(Nc2cc(OC)ccc2OC)=C(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C23H25ClN2O5/c1-4-31-13-5-12-26-22(27)20(15-6-8-16(24)9-7-15)21(23(26)28)25-18-14-17(29-2)10-11-19(18)30-3/h6-11,14,25H,4-5,12-13H2,1-3H3
InChIKeyZIUKONPBURMJKD-UHFFFAOYSA-N
MW444.92 g/mol
LogP3.98
Rot. Bonds10

About 3-(4-chlorophenyl)-4-(2,5-dimethoxyanilino)-1-(3-ethoxypropyl)pyrrole-2,5-dione

3-(4-chlorophenyl)-4-(2,5-dimethoxyanilino)-1-(3-ethoxypropyl)pyrrole-2,5-dione (PubChem CID 110599570) has the molecular formula C23H25ClN2O5 and a molecular weight of 444.92 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-(2,5-dimethoxyanilino)-1-(3-ethoxypropyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-(2,5-dimethoxyanilino)-1-(3-ethoxypropyl)pyrrole-2,5-dione
PubChem CID110599570
Molecular FormulaC23H25ClN2O5
Molecular Weight444.92 g/mol
Exact Mass444.15
IUPAC Name3-(4-chlorophenyl)-4-(2,5-dimethoxyanilino)-1-(3-ethoxypropyl)pyrrole-2,5-dione
SMILESCCOCCCN1C(=O)C(Nc2cc(OC)ccc2OC)=C(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C23H25ClN2O5/c1-4-31-13-5-12-26-22(27)20(15-6-8-16(24)9-7-15)21(23(26)28)25-18-14-17(29-2)10-11-19(18)30-3/h6-11,14,25H,4-5,12-13H2,1-3H3
InChIKeyZIUKONPBURMJKD-UHFFFAOYSA-N
XLogP3.98
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.92
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3-(2,5-dimethoxyanilino)-1-(3-ethoxypropyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110586572
1-(3-ethoxypropyl)-3-(3-methoxyanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593126
1-(3-butoxypropyl)-3-(5-chloro-2-methylanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593113
3-(2,5-dimethoxyanilino)-4-(3,4-dimethoxyphenyl)-1-ethylpyrrole-2,5-dione
CID 110596942
3-(2,5-dimethoxyanilino)-4-(3,4-dimethylphenyl)-1-propylpyrrole-2,5-dione
CID 110588848
3-(2,5-dimethoxyanilino)-4-(4-ethoxyphenyl)-1-methylpyrrole-2,5-dione
CID 110587827
1-(3-ethoxypropyl)-3-(4-methylphenyl)-4-(3,4,5-trimethoxyanilino)pyrrole-2,5-dione
CID 110573092
3-(4-chlorophenyl)-4-(2,5-dimethoxyanilino)-1-(3,5-dimethylphenyl)pyrrole-2,5-dione
CID 110599669
3-(2,5-dimethoxyanilino)-4-[4-(2-methylpropoxy)phenyl]-1-propylpyrrole-2,5-dione
CID 110590035
3-[4-(dimethylamino)anilino]-1-(3-ethoxypropyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593131
3-(2,5-dimethoxyanilino)-4-(4-ethoxyphenyl)-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110587983
3-(2,5-dimethoxyanilino)-4-(4-ethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione
CID 110588012

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-(2,5-dimethoxyanilino)-1-(3-ethoxypropyl)pyrrole-2,5-dione?
The IUPAC name of 3-(4-chlorophenyl)-4-(2,5-dimethoxyanilino)-1-(3-ethoxypropyl)pyrrole-2,5-dione (CID 110599570) is 3-(4-chlorophenyl)-4-(2,5-dimethoxyanilino)-1-(3-ethoxypropyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-chlorophenyl)-4-(2,5-dimethoxyanilino)-1-(3-ethoxypropyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(4-chlorophenyl)-4-(2,5-dimethoxyanilino)-1-(3-ethoxypropyl)pyrrole-2,5-dione is CCOCCCN1C(=O)C(Nc2cc(OC)ccc2OC)=C(c2ccc(Cl)cc2)C1=O.
What is the InChIKey of 3-(4-chlorophenyl)-4-(2,5-dimethoxyanilino)-1-(3-ethoxypropyl)pyrrole-2,5-dione?
The InChIKey is ZIUKONPBURMJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O5/c1-4-31-13-5-12-26-22(27)20(15-6-8-16(24)9-7-15)21(23(26)28)25-18-14-17(29-2)10-11-19(18)30-3/h6-11,14,25H,4-5,12-13H2,1-3H3.
What are the key properties of 3-(4-chlorophenyl)-4-(2,5-dimethoxyanilino)-1-(3-ethoxypropyl)pyrrole-2,5-dione?
3-(4-chlorophenyl)-4-(2,5-dimethoxyanilino)-1-(3-ethoxypropyl)pyrrole-2,5-dione has a molecular weight of 444.92 g/mol, XLogP of 3.98, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-(2,5-dimethoxyanilino)-1-(3-ethoxypropyl)pyrrole-2,5-dione is sourced from PubChem (CID 110599570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).