3-(3-chloro-4-methoxyanilino)-4-(4-fluorophenyl)-1-(2-morpholin-4-ylethyl)pyrrole-2,5-dione

C23H23ClFN3O4 — CID 110586590

IUPAC3-(3-chloro-4-methoxyanilino)-4-(4-fluorophenyl)-1-(2-morpholin-4-ylethyl)pyrrole-2,5-dione
SMILESCOc1ccc(NC2=C(c3ccc(F)cc3)C(=O)N(CCN3CCOCC3)C2=O)cc1Cl
InChIInChI=1S/C23H23ClFN3O4/c1-31-19-7-6-17(14-18(19)24)26-21-20(15-2-4-16(25)5-3-15)22(29)28(23(21)30)9-8-27-10-12-32-13-11-27/h2-7,14,26H,8-13H2,1H3
InChIKeyAWAFGELCCVRKBA-UHFFFAOYSA-N
MW459.91 g/mol
LogP3.01
Rot. Bonds7

About 3-(3-chloro-4-methoxyanilino)-4-(4-fluorophenyl)-1-(2-morpholin-4-ylethyl)pyrrole-2,5-dione

3-(3-chloro-4-methoxyanilino)-4-(4-fluorophenyl)-1-(2-morpholin-4-ylethyl)pyrrole-2,5-dione (PubChem CID 110586590) has the molecular formula C23H23ClFN3O4 and a molecular weight of 459.91 g/mol. Its IUPAC name is 3-(3-chloro-4-methoxyanilino)-4-(4-fluorophenyl)-1-(2-morpholin-4-ylethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3-chloro-4-methoxyanilino)-4-(4-fluorophenyl)-1-(2-morpholin-4-ylethyl)pyrrole-2,5-dione
PubChem CID110586590
Molecular FormulaC23H23ClFN3O4
Molecular Weight459.91 g/mol
Exact Mass459.14
IUPAC Name3-(3-chloro-4-methoxyanilino)-4-(4-fluorophenyl)-1-(2-morpholin-4-ylethyl)pyrrole-2,5-dione
SMILESCOc1ccc(NC2=C(c3ccc(F)cc3)C(=O)N(CCN3CCOCC3)C2=O)cc1Cl
InChIInChI=1S/C23H23ClFN3O4/c1-31-19-7-6-17(14-18(19)24)26-21-20(15-2-4-16(25)5-3-15)22(29)28(23(21)30)9-8-27-10-12-32-13-11-27/h2-7,14,26H,8-13H2,1H3
InChIKeyAWAFGELCCVRKBA-UHFFFAOYSA-N
XLogP3.01
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.91
LogP ≤ 53.01
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-(4-chlorophenyl)-4-(3-fluoroanilino)-1-(2-morpholin-4-ylethyl)pyrrole-2,5-dione
CID 110599581
3-(4-fluorophenyl)-1-(2-morpholin-4-ylethyl)-4-(3-propoxyanilino)pyrrole-2,5-dione
CID 110586578
3-(3-fluoroanilino)-4-(4-fluorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione
CID 110586607
3-(4-fluoroanilino)-4-(2-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione
CID 110597949
3-(1,3-benzodioxol-5-ylamino)-4-(4-fluorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione
CID 110544437
3-(4-chlorophenyl)-4-(3,4-dimethylanilino)-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione
CID 110599598
3-(4-fluoroanilino)-1-(3-morpholin-4-ylpropyl)-4-phenylpyrrole-2,5-dione
CID 110594910
3-(4-ethoxyphenyl)-4-(4-methoxyanilino)-1-(2-morpholin-4-ylethyl)pyrrole-2,5-dione
CID 110588062
3-(4-chlorophenyl)-4-(3-fluoroanilino)-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione
CID 110599596
3-(3-chloro-4-methoxyanilino)-1-(2,4-difluorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110587530
3-(2-ethoxyanilino)-4-(4-fluorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione
CID 110586609
3-(3-chloro-4-methoxyanilino)-4-(4-fluorophenyl)-1-(3-methoxyphenyl)pyrrole-2,5-dione
CID 110585874

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methoxyanilino)-4-(4-fluorophenyl)-1-(2-morpholin-4-ylethyl)pyrrole-2,5-dione?
The IUPAC name of 3-(3-chloro-4-methoxyanilino)-4-(4-fluorophenyl)-1-(2-morpholin-4-ylethyl)pyrrole-2,5-dione (CID 110586590) is 3-(3-chloro-4-methoxyanilino)-4-(4-fluorophenyl)-1-(2-morpholin-4-ylethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3-chloro-4-methoxyanilino)-4-(4-fluorophenyl)-1-(2-morpholin-4-ylethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3-chloro-4-methoxyanilino)-4-(4-fluorophenyl)-1-(2-morpholin-4-ylethyl)pyrrole-2,5-dione is COc1ccc(NC2=C(c3ccc(F)cc3)C(=O)N(CCN3CCOCC3)C2=O)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methoxyanilino)-4-(4-fluorophenyl)-1-(2-morpholin-4-ylethyl)pyrrole-2,5-dione?
The InChIKey is AWAFGELCCVRKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN3O4/c1-31-19-7-6-17(14-18(19)24)26-21-20(15-2-4-16(25)5-3-15)22(29)28(23(21)30)9-8-27-10-12-32-13-11-27/h2-7,14,26H,8-13H2,1H3.
What are the key properties of 3-(3-chloro-4-methoxyanilino)-4-(4-fluorophenyl)-1-(2-morpholin-4-ylethyl)pyrrole-2,5-dione?
3-(3-chloro-4-methoxyanilino)-4-(4-fluorophenyl)-1-(2-morpholin-4-ylethyl)pyrrole-2,5-dione has a molecular weight of 459.91 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methoxyanilino)-4-(4-fluorophenyl)-1-(2-morpholin-4-ylethyl)pyrrole-2,5-dione is sourced from PubChem (CID 110586590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).