3-(3-fluoroanilino)-4-(4-methoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione

C22H23FN2O4 — CID 110592924

IUPAC3-(3-fluoroanilino)-4-(4-methoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
SMILESCOc1ccc(C2=C(Nc3cccc(F)c3)C(=O)N(CCOC(C)C)C2=O)cc1
InChIInChI=1S/C22H23FN2O4/c1-14(2)29-12-11-25-21(26)19(15-7-9-18(28-3)10-8-15)20(22(25)27)24-17-6-4-5-16(23)13-17/h4-10,13-14,24H,11-12H2,1-3H3
InChIKeyCHTRFBCLHPQGPM-UHFFFAOYSA-N
MW398.43 g/mol
LogP3.45
Rot. Bonds8

About 3-(3-fluoroanilino)-4-(4-methoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione

3-(3-fluoroanilino)-4-(4-methoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione (PubChem CID 110592924) has the molecular formula C22H23FN2O4 and a molecular weight of 398.43 g/mol. Its IUPAC name is 3-(3-fluoroanilino)-4-(4-methoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3-fluoroanilino)-4-(4-methoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
PubChem CID110592924
Molecular FormulaC22H23FN2O4
Molecular Weight398.43 g/mol
Exact Mass398.16
IUPAC Name3-(3-fluoroanilino)-4-(4-methoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
SMILESCOc1ccc(C2=C(Nc3cccc(F)c3)C(=O)N(CCOC(C)C)C2=O)cc1
InChIInChI=1S/C22H23FN2O4/c1-14(2)29-12-11-25-21(26)19(15-7-9-18(28-3)10-8-15)20(22(25)27)24-17-6-4-5-16(23)13-17/h4-10,13-14,24H,11-12H2,1-3H3
InChIKeyCHTRFBCLHPQGPM-UHFFFAOYSA-N
XLogP3.45
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 53.45
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-fluoroanilino)-4-[4-(2-methylpropoxy)phenyl]-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110590126
3-(3-fluoroanilino)-4-(4-nitrophenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110585232
3-(4-fluoroanilino)-4-(4-fluorophenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110586332
3-(3-fluoroanilino)-1-(2-methoxyethyl)-4-phenylpyrrole-2,5-dione
CID 110594588
3-(4-fluorophenyl)-1-(2-propan-2-yloxyethyl)-4-(3,4,5-trimethoxyanilino)pyrrole-2,5-dione
CID 110543913
3-(3-fluoroanilino)-4-(4-fluorophenyl)-1-(3-methoxypropyl)pyrrole-2,5-dione
CID 110586363
3-(4-methoxyanilino)-4-(4-nitrophenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110585238
3-[4-(diethylamino)anilino]-4-(4-methoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110592920
3-(4-ethoxyphenyl)-1-(2-propan-2-yloxyethyl)-4-(3-propoxyanilino)pyrrole-2,5-dione
CID 110587861
N-[4-[4-(3-methoxyanilino)-2,5-dioxo-1-(3-propan-2-yloxypropyl)pyrrol-3-yl]phenyl]acetamide
CID 110596493
1-(3-butoxypropyl)-3-(4-ethoxyphenyl)-4-(3-fluoroanilino)pyrrole-2,5-dione
CID 110588023
3-(3-methoxyanilino)-4-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 110592596

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoroanilino)-4-(4-methoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione?
The IUPAC name of 3-(3-fluoroanilino)-4-(4-methoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione (CID 110592924) is 3-(3-fluoroanilino)-4-(4-methoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3-fluoroanilino)-4-(4-methoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3-fluoroanilino)-4-(4-methoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione is COc1ccc(C2=C(Nc3cccc(F)c3)C(=O)N(CCOC(C)C)C2=O)cc1.
What is the InChIKey of 3-(3-fluoroanilino)-4-(4-methoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione?
The InChIKey is CHTRFBCLHPQGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O4/c1-14(2)29-12-11-25-21(26)19(15-7-9-18(28-3)10-8-15)20(22(25)27)24-17-6-4-5-16(23)13-17/h4-10,13-14,24H,11-12H2,1-3H3.
What are the key properties of 3-(3-fluoroanilino)-4-(4-methoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione?
3-(3-fluoroanilino)-4-(4-methoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione has a molecular weight of 398.43 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoroanilino)-4-(4-methoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione is sourced from PubChem (CID 110592924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).