3-(3-methoxyanilino)-4-[4-(2-methylpropoxy)phenyl]-1-(2-methylpropyl)pyrrole-2,5-dione

C25H30N2O4 — CID 110590156

IUPAC3-(3-methoxyanilino)-4-[4-(2-methylpropoxy)phenyl]-1-(2-methylpropyl)pyrrole-2,5-dione
SMILESCOc1cccc(NC2=C(c3ccc(OCC(C)C)cc3)C(=O)N(CC(C)C)C2=O)c1
InChIInChI=1S/C25H30N2O4/c1-16(2)14-27-24(28)22(18-9-11-20(12-10-18)31-15-17(3)4)23(25(27)29)26-19-7-6-8-21(13-19)30-5/h6-13,16-17,26H,14-15H2,1-5H3
InChIKeyGLIDIDONTYDQER-UHFFFAOYSA-N
MW422.53 g/mol
LogP4.58
Rot. Bonds9

About 3-(3-methoxyanilino)-4-[4-(2-methylpropoxy)phenyl]-1-(2-methylpropyl)pyrrole-2,5-dione

3-(3-methoxyanilino)-4-[4-(2-methylpropoxy)phenyl]-1-(2-methylpropyl)pyrrole-2,5-dione (PubChem CID 110590156) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is 3-(3-methoxyanilino)-4-[4-(2-methylpropoxy)phenyl]-1-(2-methylpropyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3-methoxyanilino)-4-[4-(2-methylpropoxy)phenyl]-1-(2-methylpropyl)pyrrole-2,5-dione
PubChem CID110590156
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name3-(3-methoxyanilino)-4-[4-(2-methylpropoxy)phenyl]-1-(2-methylpropyl)pyrrole-2,5-dione
SMILESCOc1cccc(NC2=C(c3ccc(OCC(C)C)cc3)C(=O)N(CC(C)C)C2=O)c1
InChIInChI=1S/C25H30N2O4/c1-16(2)14-27-24(28)22(18-9-11-20(12-10-18)31-15-17(3)4)23(25(27)29)26-19-7-6-8-21(13-19)30-5/h6-13,16-17,26H,14-15H2,1-5H3
InChIKeyGLIDIDONTYDQER-UHFFFAOYSA-N
XLogP4.58
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3-methoxyanilino)-1-(2-methylpropyl)-4-phenylpyrrole-2,5-dione
CID 110594768
3-(3-ethoxyanilino)-1-ethyl-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110590046
3-(3,5-dimethoxyanilino)-4-(4-ethoxyphenyl)-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110587964
3-(3-ethoxyanilino)-1-(3-methoxypropyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110590138
3-(3,4-dimethylanilino)-4-(4-methoxyphenyl)-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110593067
3-(3-ethoxyanilino)-1-methyl-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110590074
3-(3,5-dimethoxyanilino)-4-[4-(2-methylpropoxy)phenyl]-1-prop-2-enylpyrrole-2,5-dione
CID 110590180
3-(3-methoxyanilino)-4-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 110592596
3-(4-chlorophenyl)-4-(3,5-dimethoxyanilino)-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110599479
3-(2,5-dimethoxyanilino)-4-(4-ethoxyphenyl)-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110587983
3-(4-chlorophenyl)-1-(2-methylpropyl)-4-[3-(trifluoromethoxy)anilino]pyrrole-2,5-dione
CID 110599477
3-(3-fluoroanilino)-4-[4-(2-methylpropoxy)phenyl]-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110590126

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyanilino)-4-[4-(2-methylpropoxy)phenyl]-1-(2-methylpropyl)pyrrole-2,5-dione?
The IUPAC name of 3-(3-methoxyanilino)-4-[4-(2-methylpropoxy)phenyl]-1-(2-methylpropyl)pyrrole-2,5-dione (CID 110590156) is 3-(3-methoxyanilino)-4-[4-(2-methylpropoxy)phenyl]-1-(2-methylpropyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3-methoxyanilino)-4-[4-(2-methylpropoxy)phenyl]-1-(2-methylpropyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3-methoxyanilino)-4-[4-(2-methylpropoxy)phenyl]-1-(2-methylpropyl)pyrrole-2,5-dione is COc1cccc(NC2=C(c3ccc(OCC(C)C)cc3)C(=O)N(CC(C)C)C2=O)c1.
What is the InChIKey of 3-(3-methoxyanilino)-4-[4-(2-methylpropoxy)phenyl]-1-(2-methylpropyl)pyrrole-2,5-dione?
The InChIKey is GLIDIDONTYDQER-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-16(2)14-27-24(28)22(18-9-11-20(12-10-18)31-15-17(3)4)23(25(27)29)26-19-7-6-8-21(13-19)30-5/h6-13,16-17,26H,14-15H2,1-5H3.
What are the key properties of 3-(3-methoxyanilino)-4-[4-(2-methylpropoxy)phenyl]-1-(2-methylpropyl)pyrrole-2,5-dione?
3-(3-methoxyanilino)-4-[4-(2-methylpropoxy)phenyl]-1-(2-methylpropyl)pyrrole-2,5-dione has a molecular weight of 422.53 g/mol, XLogP of 4.58, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyanilino)-4-[4-(2-methylpropoxy)phenyl]-1-(2-methylpropyl)pyrrole-2,5-dione is sourced from PubChem (CID 110590156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).