1-[2-(4-chlorophenyl)ethyl]-3-(2-ethoxyanilino)-4-(4-methylphenyl)pyrrole-2,5-dione

C27H25ClN2O3 — CID 110600321

IUPAC1-[2-(4-chlorophenyl)ethyl]-3-(2-ethoxyanilino)-4-(4-methylphenyl)pyrrole-2,5-dione
SMILESCCOc1ccccc1NC1=C(c2ccc(C)cc2)C(=O)N(CCc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C27H25ClN2O3/c1-3-33-23-7-5-4-6-22(23)29-25-24(20-12-8-18(2)9-13-20)26(31)30(27(25)32)17-16-19-10-14-21(28)15-11-19/h4-15,29H,3,16-17H2,1-2H3
InChIKeySBPDCXXAOSDPCV-UHFFFAOYSA-N
MW460.96 g/mol
LogP5.48
Rot. Bonds8

About 1-[2-(4-chlorophenyl)ethyl]-3-(2-ethoxyanilino)-4-(4-methylphenyl)pyrrole-2,5-dione

1-[2-(4-chlorophenyl)ethyl]-3-(2-ethoxyanilino)-4-(4-methylphenyl)pyrrole-2,5-dione (PubChem CID 110600321) has the molecular formula C27H25ClN2O3 and a molecular weight of 460.96 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)ethyl]-3-(2-ethoxyanilino)-4-(4-methylphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)ethyl]-3-(2-ethoxyanilino)-4-(4-methylphenyl)pyrrole-2,5-dione
PubChem CID110600321
Molecular FormulaC27H25ClN2O3
Molecular Weight460.96 g/mol
Exact Mass460.16
IUPAC Name1-[2-(4-chlorophenyl)ethyl]-3-(2-ethoxyanilino)-4-(4-methylphenyl)pyrrole-2,5-dione
SMILESCCOc1ccccc1NC1=C(c2ccc(C)cc2)C(=O)N(CCc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C27H25ClN2O3/c1-3-33-23-7-5-4-6-22(23)29-25-24(20-12-8-18(2)9-13-20)26(31)30(27(25)32)17-16-19-10-14-21(28)15-11-19/h4-15,29H,3,16-17H2,1-2H3
InChIKeySBPDCXXAOSDPCV-UHFFFAOYSA-N
XLogP5.48
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.96
LogP ≤ 55.48
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-(2-ethoxyanilino)-4-(4-fluorophenyl)-1-(2-phenylethyl)pyrrole-2,5-dione
CID 110585973
1-[2-(4-chlorophenyl)ethyl]-3-(2-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590452
3-(2-ethoxyanilino)-4-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione
CID 110586414
3-(4-chlorophenyl)-4-(2-ethoxyanilino)-1-phenylpyrrole-2,5-dione
CID 110599881
3-(2-ethoxyanilino)-1-[2-(4-fluorophenyl)ethyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110597344
3-(2-ethoxyanilino)-4-(4-ethoxyphenyl)-1-(2-methoxyethyl)pyrrole-2,5-dione
CID 110587849
3-(2-ethoxyanilino)-1-ethyl-4-phenylpyrrole-2,5-dione
CID 110594520
3-(2-ethoxyanilino)-1-ethyl-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110586250
3-(5-chloro-2-methylanilino)-1-[2-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110585934
1-(3-chloro-2-methylphenyl)-3-(4-chlorophenyl)-4-(2-ethoxyanilino)pyrrole-2,5-dione
CID 110599704
3-(2,3-dimethylanilino)-1-[2-(4-fluorophenyl)ethyl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110600349
3-(4-chlorophenyl)-4-(4-fluoroanilino)-1-(2-phenylethyl)pyrrole-2,5-dione
CID 110599049

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-3-(2-ethoxyanilino)-4-(4-methylphenyl)pyrrole-2,5-dione?
The IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-3-(2-ethoxyanilino)-4-(4-methylphenyl)pyrrole-2,5-dione (CID 110600321) is 1-[2-(4-chlorophenyl)ethyl]-3-(2-ethoxyanilino)-4-(4-methylphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-[2-(4-chlorophenyl)ethyl]-3-(2-ethoxyanilino)-4-(4-methylphenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-[2-(4-chlorophenyl)ethyl]-3-(2-ethoxyanilino)-4-(4-methylphenyl)pyrrole-2,5-dione is CCOc1ccccc1NC1=C(c2ccc(C)cc2)C(=O)N(CCc2ccc(Cl)cc2)C1=O.
What is the InChIKey of 1-[2-(4-chlorophenyl)ethyl]-3-(2-ethoxyanilino)-4-(4-methylphenyl)pyrrole-2,5-dione?
The InChIKey is SBPDCXXAOSDPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN2O3/c1-3-33-23-7-5-4-6-22(23)29-25-24(20-12-8-18(2)9-13-20)26(31)30(27(25)32)17-16-19-10-14-21(28)15-11-19/h4-15,29H,3,16-17H2,1-2H3.
What are the key properties of 1-[2-(4-chlorophenyl)ethyl]-3-(2-ethoxyanilino)-4-(4-methylphenyl)pyrrole-2,5-dione?
1-[2-(4-chlorophenyl)ethyl]-3-(2-ethoxyanilino)-4-(4-methylphenyl)pyrrole-2,5-dione has a molecular weight of 460.96 g/mol, XLogP of 5.48, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)ethyl]-3-(2-ethoxyanilino)-4-(4-methylphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110600321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).