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

C19H12ClF3N2O — CID 8813767

IUPAC(3E)-3-[(2-chlorophenyl)methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
SMILESO=c1c2ccc(C(F)(F)F)cc2nc2n1CC/C2=C\c1ccccc1Cl
InChIInChI=1S/C19H12ClF3N2O/c20-15-4-2-1-3-11(15)9-12-7-8-25-17(12)24-16-10-13(19(21,22)23)5-6-14(16)18(25)26/h1-6,9-10H,7-8H2/b12-9+
InChIKeyYEDJTQDYUFUVFX-FMIVXFBMSA-N
MW376.77 g/mol
LogP5.01
Rot. Bonds1

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

(3E)-3-[(2-chlorophenyl)methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one (PubChem CID 8813767) has the molecular formula C19H12ClF3N2O and a molecular weight of 376.77 g/mol. Its IUPAC name is (3E)-3-[(2-chlorophenyl)methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one.

Molecular Properties

Compound Name(3E)-3-[(2-chlorophenyl)methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
PubChem CID8813767
Molecular FormulaC19H12ClF3N2O
Molecular Weight376.77 g/mol
Exact Mass376.06
IUPAC Name(3E)-3-[(2-chlorophenyl)methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
SMILESO=c1c2ccc(C(F)(F)F)cc2nc2n1CC/C2=C\c1ccccc1Cl
InChIInChI=1S/C19H12ClF3N2O/c20-15-4-2-1-3-11(15)9-12-7-8-25-17(12)24-16-10-13(19(21,22)23)5-6-14(16)18(25)26/h1-6,9-10H,7-8H2/b12-9+
InChIKeyYEDJTQDYUFUVFX-FMIVXFBMSA-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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Related Compounds

(3E)-6-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 51561265
(3E)-3-[(2,5-dimethylphenyl)methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 7945510
(3Z)-3-[(4-bromothiophen-2-yl)methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 51109670
(3E)-6-chloro-3-[[3-(trifluoromethyl)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 8813421
(3E)-3-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 9211472
3-[(5-bromothiophen-3-yl)methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 71898114
6-chloro-3-[(2,3-difluorophenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 72688925
(3E)-3-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 134032456
(3Z)-3-[(E)-3-(furan-2-yl)prop-2-enylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 51127284
(3E)-7-chloro-3-[(2-fluorophenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 18077590
(3E)-3-[(4-butoxyphenyl)methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 7945502
(3Z)-6-chloro-3-(thiophen-2-ylmethylidene)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 86775952

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(2-chlorophenyl)methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
The IUPAC name of (3E)-3-[(2-chlorophenyl)methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one (CID 8813767) is (3E)-3-[(2-chlorophenyl)methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one.
What is the SMILES notation for (3E)-3-[(2-chlorophenyl)methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
The canonical SMILES for (3E)-3-[(2-chlorophenyl)methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one is O=c1c2ccc(C(F)(F)F)cc2nc2n1CC/C2=C\c1ccccc1Cl.
What is the InChIKey of (3E)-3-[(2-chlorophenyl)methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
The InChIKey is YEDJTQDYUFUVFX-FMIVXFBMSA-N. The full InChI is InChI=1S/C19H12ClF3N2O/c20-15-4-2-1-3-11(15)9-12-7-8-25-17(12)24-16-10-13(19(21,22)23)5-6-14(16)18(25)26/h1-6,9-10H,7-8H2/b12-9+.
What are the key properties of (3E)-3-[(2-chlorophenyl)methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
(3E)-3-[(2-chlorophenyl)methylidene]-6-(trifluoromethyl)-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)-3-[(2-chlorophenyl)methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one is sourced from PubChem (CID 8813767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).