3-chloro-4-(3-methoxyanilino)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione

C18H12ClF3N2O3 — CID 1180917

IUPAC3-chloro-4-(3-methoxyanilino)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
SMILESCOc1cccc(NC2=C(Cl)C(=O)N(c3cccc(C(F)(F)F)c3)C2=O)c1
InChIInChI=1S/C18H12ClF3N2O3/c1-27-13-7-3-5-11(9-13)23-15-14(19)16(25)24(17(15)26)12-6-2-4-10(8-12)18(20,21)22/h2-9,23H,1H3
InChIKeyJKAWIQFQQLLPLZ-UHFFFAOYSA-N
MW396.75 g/mol
LogP4.15
Rot. Bonds4

About 3-chloro-4-(3-methoxyanilino)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione

3-chloro-4-(3-methoxyanilino)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione (PubChem CID 1180917) has the molecular formula C18H12ClF3N2O3 and a molecular weight of 396.75 g/mol. Its IUPAC name is 3-chloro-4-(3-methoxyanilino)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-chloro-4-(3-methoxyanilino)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
PubChem CID1180917
Molecular FormulaC18H12ClF3N2O3
Molecular Weight396.75 g/mol
Exact Mass396.05
IUPAC Name3-chloro-4-(3-methoxyanilino)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
SMILESCOc1cccc(NC2=C(Cl)C(=O)N(c3cccc(C(F)(F)F)c3)C2=O)c1
InChIInChI=1S/C18H12ClF3N2O3/c1-27-13-7-3-5-11(9-13)23-15-14(19)16(25)24(17(15)26)12-6-2-4-10(8-12)18(20,21)22/h2-9,23H,1H3
InChIKeyJKAWIQFQQLLPLZ-UHFFFAOYSA-N
XLogP4.15
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.75
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(3-methoxyanilino)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione?
The IUPAC name of 3-chloro-4-(3-methoxyanilino)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione (CID 1180917) is 3-chloro-4-(3-methoxyanilino)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-chloro-4-(3-methoxyanilino)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione?
The canonical SMILES for 3-chloro-4-(3-methoxyanilino)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione is COc1cccc(NC2=C(Cl)C(=O)N(c3cccc(C(F)(F)F)c3)C2=O)c1.
What is the InChIKey of 3-chloro-4-(3-methoxyanilino)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione?
The InChIKey is JKAWIQFQQLLPLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF3N2O3/c1-27-13-7-3-5-11(9-13)23-15-14(19)16(25)24(17(15)26)12-6-2-4-10(8-12)18(20,21)22/h2-9,23H,1H3.
What are the key properties of 3-chloro-4-(3-methoxyanilino)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione?
3-chloro-4-(3-methoxyanilino)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione has a molecular weight of 396.75 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(3-methoxyanilino)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 1180917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).