3-(3,5-dimethoxyanilino)-1-(2-ethoxyphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione

C26H23FN2O5 — CID 110586742

IUPAC3-(3,5-dimethoxyanilino)-1-(2-ethoxyphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
SMILESCCOc1ccccc1N1C(=O)C(Nc2cc(OC)cc(OC)c2)=C(c2ccc(F)cc2)C1=O
InChIInChI=1S/C26H23FN2O5/c1-4-34-22-8-6-5-7-21(22)29-25(30)23(16-9-11-17(27)12-10-16)24(26(29)31)28-18-13-19(32-2)15-20(14-18)33-3/h5-15,28H,4H2,1-3H3
InChIKeyIJNVREXGSSOARR-UHFFFAOYSA-N
MW462.48 g/mol
LogP4.64
Rot. Bonds8

About 3-(3,5-dimethoxyanilino)-1-(2-ethoxyphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione

3-(3,5-dimethoxyanilino)-1-(2-ethoxyphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione (PubChem CID 110586742) has the molecular formula C26H23FN2O5 and a molecular weight of 462.48 g/mol. Its IUPAC name is 3-(3,5-dimethoxyanilino)-1-(2-ethoxyphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,5-dimethoxyanilino)-1-(2-ethoxyphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
PubChem CID110586742
Molecular FormulaC26H23FN2O5
Molecular Weight462.48 g/mol
Exact Mass462.16
IUPAC Name3-(3,5-dimethoxyanilino)-1-(2-ethoxyphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
SMILESCCOc1ccccc1N1C(=O)C(Nc2cc(OC)cc(OC)c2)=C(c2ccc(F)cc2)C1=O
InChIInChI=1S/C26H23FN2O5/c1-4-34-22-8-6-5-7-21(22)29-25(30)23(16-9-11-17(27)12-10-16)24(26(29)31)28-18-13-19(32-2)15-20(14-18)33-3/h5-15,28H,4H2,1-3H3
InChIKeyIJNVREXGSSOARR-UHFFFAOYSA-N
XLogP4.64
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.48
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-anilino-1-(2-ethoxyphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593309
3-(3,5-dimethoxyanilino)-1-(2-fluorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110586789
3-(3-ethoxyanilino)-1-(2-ethoxyphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593295
3-(3,4-dimethylphenyl)-1-(2-ethoxyphenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione
CID 110589337
3-(2-ethoxyanilino)-1-(2-methoxyphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593653
3-(3-fluoroanilino)-4-(4-fluorophenyl)-1-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110587281
3-(3,5-dimethoxyanilino)-1-(4-fluorophenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593256
3-(3,4-dimethylanilino)-4-(4-fluorophenyl)-1-(2-propoxyphenyl)pyrrole-2,5-dione
CID 110587240
3-(4-methoxyanilino)-1-(2-methoxyphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593657
3-(2-ethoxyanilino)-1-(2-methoxyphenyl)-4-phenylpyrrole-2,5-dione
CID 110595834
3-(4-fluorophenyl)-4-(4-methoxyanilino)-1-(2-methylphenyl)pyrrole-2,5-dione
CID 110587455
1-(2,4-difluorophenyl)-3-(4-ethoxyphenyl)-4-(3-methoxyanilino)pyrrole-2,5-dione
CID 110588453

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethoxyanilino)-1-(2-ethoxyphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(3,5-dimethoxyanilino)-1-(2-ethoxyphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione (CID 110586742) is 3-(3,5-dimethoxyanilino)-1-(2-ethoxyphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3,5-dimethoxyanilino)-1-(2-ethoxyphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3,5-dimethoxyanilino)-1-(2-ethoxyphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione is CCOc1ccccc1N1C(=O)C(Nc2cc(OC)cc(OC)c2)=C(c2ccc(F)cc2)C1=O.
What is the InChIKey of 3-(3,5-dimethoxyanilino)-1-(2-ethoxyphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione?
The InChIKey is IJNVREXGSSOARR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN2O5/c1-4-34-22-8-6-5-7-21(22)29-25(30)23(16-9-11-17(27)12-10-16)24(26(29)31)28-18-13-19(32-2)15-20(14-18)33-3/h5-15,28H,4H2,1-3H3.
What are the key properties of 3-(3,5-dimethoxyanilino)-1-(2-ethoxyphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione?
3-(3,5-dimethoxyanilino)-1-(2-ethoxyphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione has a molecular weight of 462.48 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethoxyanilino)-1-(2-ethoxyphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110586742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).