(3E)-3-[(2,5-dimethylphenyl)methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one

C21H17F3N2O — CID 7945510

IUPAC(3E)-3-[(2,5-dimethylphenyl)methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
SMILESCc1ccc(C)c(/C=C2\CCn3c2nc2cc(C(F)(F)F)ccc2c3=O)c1
InChIInChI=1S/C21H17F3N2O/c1-12-3-4-13(2)15(9-12)10-14-7-8-26-19(14)25-18-11-16(21(22,23)24)5-6-17(18)20(26)27/h3-6,9-11H,7-8H2,1-2H3/b14-10+
InChIKeyYBIKLQUZBNZEIB-GXDHUFHOSA-N
MW370.37 g/mol
LogP4.98
Rot. Bonds1

About (3E)-3-[(2,5-dimethylphenyl)methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one

(3E)-3-[(2,5-dimethylphenyl)methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one (PubChem CID 7945510) has the molecular formula C21H17F3N2O and a molecular weight of 370.37 g/mol. Its IUPAC name is (3E)-3-[(2,5-dimethylphenyl)methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one.

Molecular Properties

Compound Name(3E)-3-[(2,5-dimethylphenyl)methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
PubChem CID7945510
Molecular FormulaC21H17F3N2O
Molecular Weight370.37 g/mol
Exact Mass370.13
IUPAC Name(3E)-3-[(2,5-dimethylphenyl)methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
SMILESCc1ccc(C)c(/C=C2\CCn3c2nc2cc(C(F)(F)F)ccc2c3=O)c1
InChIInChI=1S/C21H17F3N2O/c1-12-3-4-13(2)15(9-12)10-14-7-8-26-19(14)25-18-11-16(21(22,23)24)5-6-17(18)20(26)27/h3-6,9-11H,7-8H2,1-2H3/b14-10+
InChIKeyYBIKLQUZBNZEIB-GXDHUFHOSA-N
XLogP4.98
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.37
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-amino-3-[(2,5-dimethylphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 70518154
(3E)-3-[(2-chlorophenyl)methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 8813767
(3E)-6-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 51561265
(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
2-[[(3E)-3-[(2,5-dimethylphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-2-oxoacetic acid
CID 13282322
(3Z)-3-[(4-bromothiophen-2-yl)methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 51109670
3-[(5-bromothiophen-3-yl)methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 71898114
(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-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 134032456
(3E)-6-chloro-3-[[3-(trifluoromethyl)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 8813421
(3E)-3-[(3-methoxy-4-propoxyphenyl)methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 27102422

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(2,5-dimethylphenyl)methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
The IUPAC name of (3E)-3-[(2,5-dimethylphenyl)methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one (CID 7945510) is (3E)-3-[(2,5-dimethylphenyl)methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one.
What is the SMILES notation for (3E)-3-[(2,5-dimethylphenyl)methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
The canonical SMILES for (3E)-3-[(2,5-dimethylphenyl)methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one is Cc1ccc(C)c(/C=C2\CCn3c2nc2cc(C(F)(F)F)ccc2c3=O)c1.
What is the InChIKey of (3E)-3-[(2,5-dimethylphenyl)methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
The InChIKey is YBIKLQUZBNZEIB-GXDHUFHOSA-N. The full InChI is InChI=1S/C21H17F3N2O/c1-12-3-4-13(2)15(9-12)10-14-7-8-26-19(14)25-18-11-16(21(22,23)24)5-6-17(18)20(26)27/h3-6,9-11H,7-8H2,1-2H3/b14-10+.
What are the key properties of (3E)-3-[(2,5-dimethylphenyl)methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
(3E)-3-[(2,5-dimethylphenyl)methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one has a molecular weight of 370.37 g/mol, XLogP of 4.98, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(2,5-dimethylphenyl)methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one is sourced from PubChem (CID 7945510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).