3-(5-chloro-2-methylanilino)-4-(4-fluorophenyl)-1-(3-methoxypropyl)pyrrole-2,5-dione

C21H20ClFN2O3 — CID 110586368

IUPAC3-(5-chloro-2-methylanilino)-4-(4-fluorophenyl)-1-(3-methoxypropyl)pyrrole-2,5-dione
SMILESCOCCCN1C(=O)C(Nc2cc(Cl)ccc2C)=C(c2ccc(F)cc2)C1=O
InChIInChI=1S/C21H20ClFN2O3/c1-13-4-7-15(22)12-17(13)24-19-18(14-5-8-16(23)9-6-14)20(26)25(21(19)27)10-3-11-28-2/h4-9,12,24H,3,10-11H2,1-2H3
InChIKeyJFEJGNIGLAGXQN-UHFFFAOYSA-N
MW402.85 g/mol
LogP4.02
Rot. Bonds7

About 3-(5-chloro-2-methylanilino)-4-(4-fluorophenyl)-1-(3-methoxypropyl)pyrrole-2,5-dione

3-(5-chloro-2-methylanilino)-4-(4-fluorophenyl)-1-(3-methoxypropyl)pyrrole-2,5-dione (PubChem CID 110586368) has the molecular formula C21H20ClFN2O3 and a molecular weight of 402.85 g/mol. Its IUPAC name is 3-(5-chloro-2-methylanilino)-4-(4-fluorophenyl)-1-(3-methoxypropyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(5-chloro-2-methylanilino)-4-(4-fluorophenyl)-1-(3-methoxypropyl)pyrrole-2,5-dione
PubChem CID110586368
Molecular FormulaC21H20ClFN2O3
Molecular Weight402.85 g/mol
Exact Mass402.11
IUPAC Name3-(5-chloro-2-methylanilino)-4-(4-fluorophenyl)-1-(3-methoxypropyl)pyrrole-2,5-dione
SMILESCOCCCN1C(=O)C(Nc2cc(Cl)ccc2C)=C(c2ccc(F)cc2)C1=O
InChIInChI=1S/C21H20ClFN2O3/c1-13-4-7-15(22)12-17(13)24-19-18(14-5-8-16(23)9-6-14)20(26)25(21(19)27)10-3-11-28-2/h4-9,12,24H,3,10-11H2,1-2H3
InChIKeyJFEJGNIGLAGXQN-UHFFFAOYSA-N
XLogP4.02
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.85
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(4-chlorophenyl)-4-(2,5-dimethylanilino)-1-(3-methoxypropyl)pyrrole-2,5-dione
CID 110599397
3-(5-chloro-2-methylanilino)-1-[2-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110585934
3-(5-chloro-2-methylanilino)-1-(2-methoxyethyl)-4-phenylpyrrole-2,5-dione
CID 110594593
1-(3-butoxypropyl)-3-(5-chloro-2-methylanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593113
3-(5-chloro-2-methylanilino)-4-phenyl-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110594677
1-(3-butoxypropyl)-3-(5-chloro-2-methylanilino)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110589144
3-(3-fluoroanilino)-4-(4-fluorophenyl)-1-(3-methoxypropyl)pyrrole-2,5-dione
CID 110586363
3-(5-chloro-2-methylanilino)-4-(4-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110586143
3-(5-chloro-2-methylanilino)-4-(3,4-dimethylphenyl)-1-propylpyrrole-2,5-dione
CID 110588845
3-(5-chloro-2-methylanilino)-4-(2-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110597759
1-(1,3-benzodioxol-5-ylmethyl)-3-(5-chloro-2-methylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110586090
3-(5-chloro-2-methylanilino)-1-(2-methoxyethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590910

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methylanilino)-4-(4-fluorophenyl)-1-(3-methoxypropyl)pyrrole-2,5-dione?
The IUPAC name of 3-(5-chloro-2-methylanilino)-4-(4-fluorophenyl)-1-(3-methoxypropyl)pyrrole-2,5-dione (CID 110586368) is 3-(5-chloro-2-methylanilino)-4-(4-fluorophenyl)-1-(3-methoxypropyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(5-chloro-2-methylanilino)-4-(4-fluorophenyl)-1-(3-methoxypropyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(5-chloro-2-methylanilino)-4-(4-fluorophenyl)-1-(3-methoxypropyl)pyrrole-2,5-dione is COCCCN1C(=O)C(Nc2cc(Cl)ccc2C)=C(c2ccc(F)cc2)C1=O.
What is the InChIKey of 3-(5-chloro-2-methylanilino)-4-(4-fluorophenyl)-1-(3-methoxypropyl)pyrrole-2,5-dione?
The InChIKey is JFEJGNIGLAGXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN2O3/c1-13-4-7-15(22)12-17(13)24-19-18(14-5-8-16(23)9-6-14)20(26)25(21(19)27)10-3-11-28-2/h4-9,12,24H,3,10-11H2,1-2H3.
What are the key properties of 3-(5-chloro-2-methylanilino)-4-(4-fluorophenyl)-1-(3-methoxypropyl)pyrrole-2,5-dione?
3-(5-chloro-2-methylanilino)-4-(4-fluorophenyl)-1-(3-methoxypropyl)pyrrole-2,5-dione has a molecular weight of 402.85 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methylanilino)-4-(4-fluorophenyl)-1-(3-methoxypropyl)pyrrole-2,5-dione is sourced from PubChem (CID 110586368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).