3-(3-chloro-2-methylanilino)-4-(4-ethoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione

C25H29ClN2O4 — CID 110587918

IUPAC3-(3-chloro-2-methylanilino)-4-(4-ethoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
SMILESCCOc1ccc(C2=C(Nc3cccc(Cl)c3C)C(=O)N(CCCOC(C)C)C2=O)cc1
InChIInChI=1S/C25H29ClN2O4/c1-5-31-19-12-10-18(11-13-19)22-23(27-21-9-6-8-20(26)17(21)4)25(30)28(24(22)29)14-7-15-32-16(2)3/h6,8-13,16,27H,5,7,14-15H2,1-4H3
InChIKeyIXKVMQWIJSVVON-UHFFFAOYSA-N
MW456.97 g/mol
LogP5.05
Rot. Bonds10

About 3-(3-chloro-2-methylanilino)-4-(4-ethoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione

3-(3-chloro-2-methylanilino)-4-(4-ethoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione (PubChem CID 110587918) has the molecular formula C25H29ClN2O4 and a molecular weight of 456.97 g/mol. Its IUPAC name is 3-(3-chloro-2-methylanilino)-4-(4-ethoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3-chloro-2-methylanilino)-4-(4-ethoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
PubChem CID110587918
Molecular FormulaC25H29ClN2O4
Molecular Weight456.97 g/mol
Exact Mass456.18
IUPAC Name3-(3-chloro-2-methylanilino)-4-(4-ethoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
SMILESCCOc1ccc(C2=C(Nc3cccc(Cl)c3C)C(=O)N(CCCOC(C)C)C2=O)cc1
InChIInChI=1S/C25H29ClN2O4/c1-5-31-19-12-10-18(11-13-19)22-23(27-21-9-6-8-20(26)17(21)4)25(30)28(24(22)29)14-7-15-32-16(2)3/h6,8-13,16,27H,5,7,14-15H2,1-4H3
InChIKeyIXKVMQWIJSVVON-UHFFFAOYSA-N
XLogP5.05
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.97
LogP ≤ 55.05
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

3-(3,4-dimethylanilino)-4-(4-ethoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110587922
1-(3-butoxypropyl)-3-(3-chloro-2-methylanilino)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110589142
3-(3-chloro-2-methylanilino)-1-(4-chlorophenyl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110588286
3-(3-chloro-2-methylanilino)-1-(2-methoxyethyl)-4-phenylpyrrole-2,5-dione
CID 110594589
3-(4-ethoxyanilino)-4-(4-ethoxyphenyl)-1-(3-methoxypropyl)pyrrole-2,5-dione
CID 110587906
3-(3-chloro-2-methylanilino)-4-(4-ethoxyphenyl)-1-(3-methylphenyl)pyrrole-2,5-dione
CID 110588321
3-(3-chloro-2-methylanilino)-1-(2-propan-2-yloxyethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590935
3-(3-chloro-2-methylanilino)-4-(4-ethoxyphenyl)-1-(2-fluorophenyl)pyrrole-2,5-dione
CID 110588162
3-(4-ethoxyphenyl)-1-(2-propan-2-yloxyethyl)-4-(3-propoxyanilino)pyrrole-2,5-dione
CID 110587861
3-(5-chloro-2-methylanilino)-4-phenyl-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110594677
3-(3-ethoxyanilino)-1-(3-methoxypropyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110590138
3-(2,3-dimethylanilino)-4-[4-(2-methylpropoxy)phenyl]-1-propylpyrrole-2,5-dione
CID 110590039

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-methylanilino)-4-(4-ethoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione?
The IUPAC name of 3-(3-chloro-2-methylanilino)-4-(4-ethoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione (CID 110587918) is 3-(3-chloro-2-methylanilino)-4-(4-ethoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3-chloro-2-methylanilino)-4-(4-ethoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3-chloro-2-methylanilino)-4-(4-ethoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione is CCOc1ccc(C2=C(Nc3cccc(Cl)c3C)C(=O)N(CCCOC(C)C)C2=O)cc1.
What is the InChIKey of 3-(3-chloro-2-methylanilino)-4-(4-ethoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione?
The InChIKey is IXKVMQWIJSVVON-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN2O4/c1-5-31-19-12-10-18(11-13-19)22-23(27-21-9-6-8-20(26)17(21)4)25(30)28(24(22)29)14-7-15-32-16(2)3/h6,8-13,16,27H,5,7,14-15H2,1-4H3.
What are the key properties of 3-(3-chloro-2-methylanilino)-4-(4-ethoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione?
3-(3-chloro-2-methylanilino)-4-(4-ethoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione has a molecular weight of 456.97 g/mol, XLogP of 5.05, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-methylanilino)-4-(4-ethoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione is sourced from PubChem (CID 110587918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).