3-(4-ethoxyphenyl)-4-(N-ethylanilino)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione

C29H30N2O3 — CID 110547969

IUPAC3-(4-ethoxyphenyl)-4-(N-ethylanilino)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione
SMILESCCOc1ccc(C2=C(N(CC)c3ccccc3)C(=O)N(c3ccc(C(C)C)cc3)C2=O)cc1
InChIInChI=1S/C29H30N2O3/c1-5-30(23-10-8-7-9-11-23)27-26(22-14-18-25(19-15-22)34-6-2)28(32)31(29(27)33)24-16-12-21(13-17-24)20(3)4/h7-20H,5-6H2,1-4H3
InChIKeyIQKPXNNCEIKXJU-UHFFFAOYSA-N
MW454.57 g/mol
LogP6.02
Rot. Bonds8

About 3-(4-ethoxyphenyl)-4-(N-ethylanilino)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione

3-(4-ethoxyphenyl)-4-(N-ethylanilino)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione (PubChem CID 110547969) has the molecular formula C29H30N2O3 and a molecular weight of 454.57 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-4-(N-ethylanilino)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-4-(N-ethylanilino)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione
PubChem CID110547969
Molecular FormulaC29H30N2O3
Molecular Weight454.57 g/mol
Exact Mass454.23
IUPAC Name3-(4-ethoxyphenyl)-4-(N-ethylanilino)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione
SMILESCCOc1ccc(C2=C(N(CC)c3ccccc3)C(=O)N(c3ccc(C(C)C)cc3)C2=O)cc1
InChIInChI=1S/C29H30N2O3/c1-5-30(23-10-8-7-9-11-23)27-26(22-14-18-25(19-15-22)34-6-2)28(32)31(29(27)33)24-16-12-21(13-17-24)20(3)4/h7-20H,5-6H2,1-4H3
InChIKeyIQKPXNNCEIKXJU-UHFFFAOYSA-N
XLogP6.02
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.57
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(N-ethylanilino)-4-(4-methoxyphenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione
CID 110558061
3-(N-ethylanilino)-1,4-bis(4-fluorophenyl)pyrrole-2,5-dione
CID 110544657
1-(3-ethoxyphenyl)-3-(N-ethylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110543002
3-(2,4-dimethylphenyl)-1-(4-ethoxyphenyl)-4-(N-ethylanilino)pyrrole-2,5-dione
CID 110579665
3-(N-methylanilino)-4-(4-propan-2-yloxyphenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione
CID 110576170
3-(N-ethylanilino)-1-(3-fluorophenyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551636
3-(N-ethylanilino)-1-(4-methoxyphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542146
3-[benzyl(ethyl)amino]-1-(4-ethoxyphenyl)-4-phenylpyrrole-2,5-dione
CID 110560882
3-(4-ethoxyphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]-1-phenylpyrrole-2,5-dione
CID 110547621
3-(4-ethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione
CID 110547978
1-(3,5-dimethylphenyl)-3-(N-ethylanilino)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573344
3-(N-ethylanilino)-4-(4-methoxyphenyl)-1-(3-methylphenyl)pyrrole-2,5-dione
CID 110557687

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-4-(N-ethylanilino)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(4-ethoxyphenyl)-4-(N-ethylanilino)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione (CID 110547969) is 3-(4-ethoxyphenyl)-4-(N-ethylanilino)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-ethoxyphenyl)-4-(N-ethylanilino)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(4-ethoxyphenyl)-4-(N-ethylanilino)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione is CCOc1ccc(C2=C(N(CC)c3ccccc3)C(=O)N(c3ccc(C(C)C)cc3)C2=O)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-4-(N-ethylanilino)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione?
The InChIKey is IQKPXNNCEIKXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O3/c1-5-30(23-10-8-7-9-11-23)27-26(22-14-18-25(19-15-22)34-6-2)28(32)31(29(27)33)24-16-12-21(13-17-24)20(3)4/h7-20H,5-6H2,1-4H3.
What are the key properties of 3-(4-ethoxyphenyl)-4-(N-ethylanilino)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione?
3-(4-ethoxyphenyl)-4-(N-ethylanilino)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione has a molecular weight of 454.57 g/mol, XLogP of 6.02, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-4-(N-ethylanilino)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110547969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).