(3E)-3-[[4-(trifluoromethyl)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one

C19H13F3N2O — CID 11046123

IUPAC(3E)-3-[[4-(trifluoromethyl)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
SMILESO=c1c2ccccc2nc2n1CC/C2=C\c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H13F3N2O/c20-19(21,22)14-7-5-12(6-8-14)11-13-9-10-24-17(13)23-16-4-2-1-3-15(16)18(24)25/h1-8,11H,9-10H2/b13-11+
InChIKeyLPUTZHBOLQOJRR-ACCUITESSA-N
MW342.32 g/mol
LogP4.36
Rot. Bonds1

About (3E)-3-[[4-(trifluoromethyl)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one

(3E)-3-[[4-(trifluoromethyl)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one (PubChem CID 11046123) has the molecular formula C19H13F3N2O and a molecular weight of 342.32 g/mol. Its IUPAC name is (3E)-3-[[4-(trifluoromethyl)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one.

Molecular Properties

Compound Name(3E)-3-[[4-(trifluoromethyl)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
PubChem CID11046123
Molecular FormulaC19H13F3N2O
Molecular Weight342.32 g/mol
Exact Mass342.10
IUPAC Name(3E)-3-[[4-(trifluoromethyl)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
SMILESO=c1c2ccccc2nc2n1CC/C2=C\c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H13F3N2O/c20-19(21,22)14-7-5-12(6-8-14)11-13-9-10-24-17(13)23-16-4-2-1-3-15(16)18(24)25/h1-8,11H,9-10H2/b13-11+
InChIKeyLPUTZHBOLQOJRR-ACCUITESSA-N
XLogP4.36
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.32
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[4-(trifluoromethyl)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
The IUPAC name of (3E)-3-[[4-(trifluoromethyl)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one (CID 11046123) is (3E)-3-[[4-(trifluoromethyl)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one.
What is the SMILES notation for (3E)-3-[[4-(trifluoromethyl)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
The canonical SMILES for (3E)-3-[[4-(trifluoromethyl)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one is O=c1c2ccccc2nc2n1CC/C2=C\c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (3E)-3-[[4-(trifluoromethyl)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
The InChIKey is LPUTZHBOLQOJRR-ACCUITESSA-N. The full InChI is InChI=1S/C19H13F3N2O/c20-19(21,22)14-7-5-12(6-8-14)11-13-9-10-24-17(13)23-16-4-2-1-3-15(16)18(24)25/h1-8,11H,9-10H2/b13-11+.
What are the key properties of (3E)-3-[[4-(trifluoromethyl)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
(3E)-3-[[4-(trifluoromethyl)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one has a molecular weight of 342.32 g/mol, XLogP of 4.36, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[4-(trifluoromethyl)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one is sourced from PubChem (CID 11046123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).