3-(3,5-dimethoxyanilino)-4-[4-(2-methylpropoxy)phenyl]-1-prop-2-enylpyrrole-2,5-dione

C25H28N2O5 — CID 110590180

IUPAC3-(3,5-dimethoxyanilino)-4-[4-(2-methylpropoxy)phenyl]-1-prop-2-enylpyrrole-2,5-dione
SMILESC=CCN1C(=O)C(Nc2cc(OC)cc(OC)c2)=C(c2ccc(OCC(C)C)cc2)C1=O
InChIInChI=1S/C25H28N2O5/c1-6-11-27-24(28)22(17-7-9-19(10-8-17)32-15-16(2)3)23(25(27)29)26-18-12-20(30-4)14-21(13-18)31-5/h6-10,12-14,16,26H,1,11,15H2,2-5H3
InChIKeyOMGQEPXZSDSWHX-UHFFFAOYSA-N
MW436.51 g/mol
LogP4.12
Rot. Bonds10

About 3-(3,5-dimethoxyanilino)-4-[4-(2-methylpropoxy)phenyl]-1-prop-2-enylpyrrole-2,5-dione

3-(3,5-dimethoxyanilino)-4-[4-(2-methylpropoxy)phenyl]-1-prop-2-enylpyrrole-2,5-dione (PubChem CID 110590180) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is 3-(3,5-dimethoxyanilino)-4-[4-(2-methylpropoxy)phenyl]-1-prop-2-enylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,5-dimethoxyanilino)-4-[4-(2-methylpropoxy)phenyl]-1-prop-2-enylpyrrole-2,5-dione
PubChem CID110590180
Molecular FormulaC25H28N2O5
Molecular Weight436.51 g/mol
Exact Mass436.20
IUPAC Name3-(3,5-dimethoxyanilino)-4-[4-(2-methylpropoxy)phenyl]-1-prop-2-enylpyrrole-2,5-dione
SMILESC=CCN1C(=O)C(Nc2cc(OC)cc(OC)c2)=C(c2ccc(OCC(C)C)cc2)C1=O
InChIInChI=1S/C25H28N2O5/c1-6-11-27-24(28)22(17-7-9-19(10-8-17)32-15-16(2)3)23(25(27)29)26-18-12-20(30-4)14-21(13-18)31-5/h6-10,12-14,16,26H,1,11,15H2,2-5H3
InChIKeyOMGQEPXZSDSWHX-UHFFFAOYSA-N
XLogP4.12
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4-ethoxyphenyl)-4-(4-methoxyanilino)-1-prop-2-enylpyrrole-2,5-dione
CID 110588010
3-(3,5-dimethoxyanilino)-4-(4-ethoxyphenyl)-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110587964
3-(3-methoxyanilino)-4-[4-(2-methylpropoxy)phenyl]-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110590156
3-(4-ethoxyanilino)-4-(4-ethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione
CID 110588014
3-chloro-4-[4-(2-methylpropoxy)phenyl]-1-prop-2-enylpyrrole-2,5-dione
CID 110582528
3-(2,5-dimethoxyanilino)-4-(4-ethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione
CID 110588012
3-(4-chlorophenyl)-4-(3,5-dimethoxyanilino)-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110599479
3-anilino-4-(4-ethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione
CID 110588017
3-ethylsulfanyl-4-[4-(2-methylpropoxy)phenyl]-1-prop-2-enylpyrrole-2,5-dione
CID 110551565
3-(3,5-dimethoxyanilino)-1-prop-2-enyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591112
3-(4-ethoxyphenyl)-4-(4-ethylanilino)-1-prop-2-enylpyrrole-2,5-dione
CID 110588013
3-(3-ethoxyanilino)-1-ethyl-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110590046

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethoxyanilino)-4-[4-(2-methylpropoxy)phenyl]-1-prop-2-enylpyrrole-2,5-dione?
The IUPAC name of 3-(3,5-dimethoxyanilino)-4-[4-(2-methylpropoxy)phenyl]-1-prop-2-enylpyrrole-2,5-dione (CID 110590180) is 3-(3,5-dimethoxyanilino)-4-[4-(2-methylpropoxy)phenyl]-1-prop-2-enylpyrrole-2,5-dione.
What is the SMILES notation for 3-(3,5-dimethoxyanilino)-4-[4-(2-methylpropoxy)phenyl]-1-prop-2-enylpyrrole-2,5-dione?
The canonical SMILES for 3-(3,5-dimethoxyanilino)-4-[4-(2-methylpropoxy)phenyl]-1-prop-2-enylpyrrole-2,5-dione is C=CCN1C(=O)C(Nc2cc(OC)cc(OC)c2)=C(c2ccc(OCC(C)C)cc2)C1=O.
What is the InChIKey of 3-(3,5-dimethoxyanilino)-4-[4-(2-methylpropoxy)phenyl]-1-prop-2-enylpyrrole-2,5-dione?
The InChIKey is OMGQEPXZSDSWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O5/c1-6-11-27-24(28)22(17-7-9-19(10-8-17)32-15-16(2)3)23(25(27)29)26-18-12-20(30-4)14-21(13-18)31-5/h6-10,12-14,16,26H,1,11,15H2,2-5H3.
What are the key properties of 3-(3,5-dimethoxyanilino)-4-[4-(2-methylpropoxy)phenyl]-1-prop-2-enylpyrrole-2,5-dione?
3-(3,5-dimethoxyanilino)-4-[4-(2-methylpropoxy)phenyl]-1-prop-2-enylpyrrole-2,5-dione has a molecular weight of 436.51 g/mol, XLogP of 4.12, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethoxyanilino)-4-[4-(2-methylpropoxy)phenyl]-1-prop-2-enylpyrrole-2,5-dione is sourced from PubChem (CID 110590180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).