(3E)-6-chloro-3-[[3-(trifluoromethyl)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one

C19H12ClF3N2O — CID 8813421

IUPAC(3E)-6-chloro-3-[[3-(trifluoromethyl)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
SMILESO=c1c2ccc(Cl)cc2nc2n1CC/C2=C\c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H12ClF3N2O/c20-14-4-5-15-16(10-14)24-17-12(6-7-25(17)18(15)26)8-11-2-1-3-13(9-11)19(21,22)23/h1-5,8-10H,6-7H2/b12-8+
InChIKeyNFVURRUXRSTSBT-XYOKQWHBSA-N
MW376.77 g/mol
LogP5.01
Rot. Bonds1

About (3E)-6-chloro-3-[[3-(trifluoromethyl)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one

(3E)-6-chloro-3-[[3-(trifluoromethyl)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one (PubChem CID 8813421) has the molecular formula C19H12ClF3N2O and a molecular weight of 376.77 g/mol. Its IUPAC name is (3E)-6-chloro-3-[[3-(trifluoromethyl)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one.

Molecular Properties

Compound Name(3E)-6-chloro-3-[[3-(trifluoromethyl)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
PubChem CID8813421
Molecular FormulaC19H12ClF3N2O
Molecular Weight376.77 g/mol
Exact Mass376.06
IUPAC Name(3E)-6-chloro-3-[[3-(trifluoromethyl)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
SMILESO=c1c2ccc(Cl)cc2nc2n1CC/C2=C\c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H12ClF3N2O/c20-14-4-5-15-16(10-14)24-17-12(6-7-25(17)18(15)26)8-11-2-1-3-13(9-11)19(21,22)23/h1-5,8-10H,6-7H2/b12-8+
InChIKeyNFVURRUXRSTSBT-XYOKQWHBSA-N
XLogP5.01
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.77
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3E)-6-chloro-3-[[3-(trifluoromethyl)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
The IUPAC name of (3E)-6-chloro-3-[[3-(trifluoromethyl)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one (CID 8813421) is (3E)-6-chloro-3-[[3-(trifluoromethyl)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one.
What is the SMILES notation for (3E)-6-chloro-3-[[3-(trifluoromethyl)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
The canonical SMILES for (3E)-6-chloro-3-[[3-(trifluoromethyl)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one is O=c1c2ccc(Cl)cc2nc2n1CC/C2=C\c1cccc(C(F)(F)F)c1.
What is the InChIKey of (3E)-6-chloro-3-[[3-(trifluoromethyl)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
The InChIKey is NFVURRUXRSTSBT-XYOKQWHBSA-N. The full InChI is InChI=1S/C19H12ClF3N2O/c20-14-4-5-15-16(10-14)24-17-12(6-7-25(17)18(15)26)8-11-2-1-3-13(9-11)19(21,22)23/h1-5,8-10H,6-7H2/b12-8+.
What are the key properties of (3E)-6-chloro-3-[[3-(trifluoromethyl)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
(3E)-6-chloro-3-[[3-(trifluoromethyl)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one has a molecular weight of 376.77 g/mol, XLogP of 5.01, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-6-chloro-3-[[3-(trifluoromethyl)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one is sourced from PubChem (CID 8813421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).