3-(3,4-dimethoxyphenyl)-4-(N-ethylanilino)-1-hexylpyrrole-2,5-dione

C26H32N2O4 — CID 110564488

IUPAC3-(3,4-dimethoxyphenyl)-4-(N-ethylanilino)-1-hexylpyrrole-2,5-dione
SMILESCCCCCCN1C(=O)C(c2ccc(OC)c(OC)c2)=C(N(CC)c2ccccc2)C1=O
InChIInChI=1S/C26H32N2O4/c1-5-7-8-12-17-28-25(29)23(19-15-16-21(31-3)22(18-19)32-4)24(26(28)30)27(6-2)20-13-10-9-11-14-20/h9-11,13-16,18H,5-8,12,17H2,1-4H3
InChIKeyRYAHTHOIKJNNCN-UHFFFAOYSA-N
MW436.55 g/mol
LogP4.89
Rot. Bonds11

About 3-(3,4-dimethoxyphenyl)-4-(N-ethylanilino)-1-hexylpyrrole-2,5-dione

3-(3,4-dimethoxyphenyl)-4-(N-ethylanilino)-1-hexylpyrrole-2,5-dione (PubChem CID 110564488) has the molecular formula C26H32N2O4 and a molecular weight of 436.55 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-4-(N-ethylanilino)-1-hexylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-4-(N-ethylanilino)-1-hexylpyrrole-2,5-dione
PubChem CID110564488
Molecular FormulaC26H32N2O4
Molecular Weight436.55 g/mol
Exact Mass436.24
IUPAC Name3-(3,4-dimethoxyphenyl)-4-(N-ethylanilino)-1-hexylpyrrole-2,5-dione
SMILESCCCCCCN1C(=O)C(c2ccc(OC)c(OC)c2)=C(N(CC)c2ccccc2)C1=O
InChIInChI=1S/C26H32N2O4/c1-5-7-8-12-17-28-25(29)23(19-15-16-21(31-3)22(18-19)32-4)24(26(28)30)27(6-2)20-13-10-9-11-14-20/h9-11,13-16,18H,5-8,12,17H2,1-4H3
InChIKeyRYAHTHOIKJNNCN-UHFFFAOYSA-N
XLogP4.89
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 54.89
H-Bond Donors ≤ 50
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-dimethoxyphenyl)-4-(N-ethylanilino)-1-(2-phenylethyl)pyrrole-2,5-dione
CID 110563850
3-(3,4-dimethylphenyl)-4-(N-ethylanilino)-1-hexylpyrrole-2,5-dione
CID 110549357
3-(N-ethylanilino)-1-hexyl-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110566335
1-(3-butoxypropyl)-3-(3,4-dimethylphenyl)-4-(N-ethylanilino)pyrrole-2,5-dione
CID 110549443
3-(3,4-dimethoxyphenyl)-4-(N-ethylanilino)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110563965
3-(3,4-dimethylphenyl)-4-(N-ethylanilino)-1-propylpyrrole-2,5-dione
CID 110548870
3-chloro-4-(3,4-dimethoxyphenyl)-1-octylpyrrole-2,5-dione
CID 110583712
3-chloro-4-(3,4-dimethoxyphenyl)-1-pentylpyrrole-2,5-dione
CID 110583685
1-(3-butoxypropyl)-3-(N-ethylanilino)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110566420
3-(3,4-dimethylphenyl)-4-(N-methylanilino)-1-pentylpyrrole-2,5-dione
CID 110548794
3-(N-ethylanilino)-1-(3-methoxypropyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572740
3-[benzyl(ethyl)amino]-4-(3,4-dimethoxyphenyl)-1-propylpyrrole-2,5-dione
CID 110564113

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-4-(N-ethylanilino)-1-hexylpyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-4-(N-ethylanilino)-1-hexylpyrrole-2,5-dione (CID 110564488) is 3-(3,4-dimethoxyphenyl)-4-(N-ethylanilino)-1-hexylpyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-4-(N-ethylanilino)-1-hexylpyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-4-(N-ethylanilino)-1-hexylpyrrole-2,5-dione is CCCCCCN1C(=O)C(c2ccc(OC)c(OC)c2)=C(N(CC)c2ccccc2)C1=O.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-4-(N-ethylanilino)-1-hexylpyrrole-2,5-dione?
The InChIKey is RYAHTHOIKJNNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O4/c1-5-7-8-12-17-28-25(29)23(19-15-16-21(31-3)22(18-19)32-4)24(26(28)30)27(6-2)20-13-10-9-11-14-20/h9-11,13-16,18H,5-8,12,17H2,1-4H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-4-(N-ethylanilino)-1-hexylpyrrole-2,5-dione?
3-(3,4-dimethoxyphenyl)-4-(N-ethylanilino)-1-hexylpyrrole-2,5-dione has a molecular weight of 436.55 g/mol, XLogP of 4.89, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-4-(N-ethylanilino)-1-hexylpyrrole-2,5-dione is sourced from PubChem (CID 110564488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).