2-[4-[(Z)-[9-oxo-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene]methyl]phenoxy]propanenitrile

C22H16F3N3O2 — CID 56521191

IUPAC2-[4-[(Z)-[9-oxo-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene]methyl]phenoxy]propanenitrile
SMILESCC(C#N)Oc1ccc(/C=C2/CCn3c2nc2cc(C(F)(F)F)ccc2c3=O)cc1
InChIInChI=1S/C22H16F3N3O2/c1-13(12-26)30-17-5-2-14(3-6-17)10-15-8-9-28-20(15)27-19-11-16(22(23,24)25)4-7-18(19)21(28)29/h2-7,10-11,13H,8-9H2,1H3/b15-10-
InChIKeyZSIIMYBAEYMZNY-GDNBJRDFSA-N
MW411.38 g/mol
LogP4.65
Rot. Bonds3

About 2-[4-[(Z)-[9-oxo-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene]methyl]phenoxy]propanenitrile

2-[4-[(Z)-[9-oxo-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene]methyl]phenoxy]propanenitrile (PubChem CID 56521191) has the molecular formula C22H16F3N3O2 and a molecular weight of 411.38 g/mol. Its IUPAC name is 2-[4-[(Z)-[9-oxo-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene]methyl]phenoxy]propanenitrile.

Molecular Properties

Compound Name2-[4-[(Z)-[9-oxo-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene]methyl]phenoxy]propanenitrile
PubChem CID56521191
Molecular FormulaC22H16F3N3O2
Molecular Weight411.38 g/mol
Exact Mass411.12
IUPAC Name2-[4-[(Z)-[9-oxo-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene]methyl]phenoxy]propanenitrile
SMILESCC(C#N)Oc1ccc(/C=C2/CCn3c2nc2cc(C(F)(F)F)ccc2c3=O)cc1
InChIInChI=1S/C22H16F3N3O2/c1-13(12-26)30-17-5-2-14(3-6-17)10-15-8-9-28-20(15)27-19-11-16(22(23,24)25)4-7-18(19)21(28)29/h2-7,10-11,13H,8-9H2,1H3/b15-10-
InChIKeyZSIIMYBAEYMZNY-GDNBJRDFSA-N
XLogP4.65
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.38
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3E)-3-[(4-butoxyphenyl)methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 7945502
(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
(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
(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
(3E)-3-[(2-chlorophenyl)methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 8813767
(3Z)-3-[(4-bromothiophen-2-yl)methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 51109670
(3Z)-6-chloro-3-[(4-chlorophenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 92931334
(3E)-3-[(4-fluorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
CID 6184592
(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 2-[4-[(Z)-[9-oxo-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene]methyl]phenoxy]propanenitrile?
The IUPAC name of 2-[4-[(Z)-[9-oxo-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene]methyl]phenoxy]propanenitrile (CID 56521191) is 2-[4-[(Z)-[9-oxo-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene]methyl]phenoxy]propanenitrile.
What is the SMILES notation for 2-[4-[(Z)-[9-oxo-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene]methyl]phenoxy]propanenitrile?
The canonical SMILES for 2-[4-[(Z)-[9-oxo-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene]methyl]phenoxy]propanenitrile is CC(C#N)Oc1ccc(/C=C2/CCn3c2nc2cc(C(F)(F)F)ccc2c3=O)cc1.
What is the InChIKey of 2-[4-[(Z)-[9-oxo-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene]methyl]phenoxy]propanenitrile?
The InChIKey is ZSIIMYBAEYMZNY-GDNBJRDFSA-N. The full InChI is InChI=1S/C22H16F3N3O2/c1-13(12-26)30-17-5-2-14(3-6-17)10-15-8-9-28-20(15)27-19-11-16(22(23,24)25)4-7-18(19)21(28)29/h2-7,10-11,13H,8-9H2,1H3/b15-10-.
What are the key properties of 2-[4-[(Z)-[9-oxo-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene]methyl]phenoxy]propanenitrile?
2-[4-[(Z)-[9-oxo-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene]methyl]phenoxy]propanenitrile has a molecular weight of 411.38 g/mol, XLogP of 4.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-[9-oxo-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene]methyl]phenoxy]propanenitrile is sourced from PubChem (CID 56521191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).