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

C20H12F6N2O — CID 51561265

IUPAC(3E)-6-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
SMILESO=c1c2ccc(C(F)(F)F)cc2nc2n1CC/C2=C\c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H12F6N2O/c21-19(22,23)13-3-1-2-11(9-13)8-12-6-7-28-17(12)27-16-10-14(20(24,25)26)4-5-15(16)18(28)29/h1-5,8-10H,6-7H2/b12-8+
InChIKeyGRNPUIVVTSELAQ-XYOKQWHBSA-N
MW410.32 g/mol
LogP5.38
Rot. Bonds1

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

(3E)-6-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one (PubChem CID 51561265) has the molecular formula C20H12F6N2O and a molecular weight of 410.32 g/mol. Its IUPAC name is (3E)-6-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one.

Molecular Properties

Compound Name(3E)-6-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
PubChem CID51561265
Molecular FormulaC20H12F6N2O
Molecular Weight410.32 g/mol
Exact Mass410.09
IUPAC Name(3E)-6-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
SMILESO=c1c2ccc(C(F)(F)F)cc2nc2n1CC/C2=C\c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H12F6N2O/c21-19(22,23)13-3-1-2-11(9-13)8-12-6-7-28-17(12)27-16-10-14(20(24,25)26)4-5-15(16)18(28)29/h1-5,8-10H,6-7H2/b12-8+
InChIKeyGRNPUIVVTSELAQ-XYOKQWHBSA-N
XLogP5.38
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.32
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3E)-6-chloro-3-[[3-(trifluoromethyl)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 8813421
3-[(5-bromothiophen-3-yl)methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 71898114
(3E)-3-[(2-chlorophenyl)methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 8813767
(3Z)-7-nitro-3-[[3-(trifluoromethyl)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 8814443
(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)-3-[(4-butoxyphenyl)methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 7945502
2-[4-[(Z)-[9-oxo-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene]methyl]phenoxy]propanenitrile
CID 56521191
(3E)-3-[(3-methoxy-4-propoxyphenyl)methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 27102422
(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
6-chloro-3-[(3-methylphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 4816730
(3Z)-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one;hydrate;hydrochloride
CID 6603135

Frequently Asked Questions

What is the IUPAC name of (3E)-6-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
The IUPAC name of (3E)-6-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one (CID 51561265) is (3E)-6-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one.
What is the SMILES notation for (3E)-6-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
The canonical SMILES for (3E)-6-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one is O=c1c2ccc(C(F)(F)F)cc2nc2n1CC/C2=C\c1cccc(C(F)(F)F)c1.
What is the InChIKey of (3E)-6-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
The InChIKey is GRNPUIVVTSELAQ-XYOKQWHBSA-N. The full InChI is InChI=1S/C20H12F6N2O/c21-19(22,23)13-3-1-2-11(9-13)8-12-6-7-28-17(12)27-16-10-14(20(24,25)26)4-5-15(16)18(28)29/h1-5,8-10H,6-7H2/b12-8+.
What are the key properties of (3E)-6-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
(3E)-6-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one has a molecular weight of 410.32 g/mol, XLogP of 5.38, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-6-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one is sourced from PubChem (CID 51561265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).