(3E)-3-[(4-butoxyphenyl)methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one

C23H21F3N2O2 — CID 7945502

IUPAC(3E)-3-[(4-butoxyphenyl)methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
SMILESCCCCOc1ccc(/C=C2\CCn3c2nc2cc(C(F)(F)F)ccc2c3=O)cc1
InChIInChI=1S/C23H21F3N2O2/c1-2-3-12-30-18-7-4-15(5-8-18)13-16-10-11-28-21(16)27-20-14-17(23(24,25)26)6-9-19(20)22(28)29/h4-9,13-14H,2-3,10-12H2,1H3/b16-13+
InChIKeyFKMXSOWTURNQSB-DTQAZKPQSA-N
MW414.43 g/mol
LogP5.54
Rot. Bonds5

About (3E)-3-[(4-butoxyphenyl)methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one

(3E)-3-[(4-butoxyphenyl)methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one (PubChem CID 7945502) has the molecular formula C23H21F3N2O2 and a molecular weight of 414.43 g/mol. Its IUPAC name is (3E)-3-[(4-butoxyphenyl)methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one.

Molecular Properties

Compound Name(3E)-3-[(4-butoxyphenyl)methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
PubChem CID7945502
Molecular FormulaC23H21F3N2O2
Molecular Weight414.43 g/mol
Exact Mass414.16
IUPAC Name(3E)-3-[(4-butoxyphenyl)methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
SMILESCCCCOc1ccc(/C=C2\CCn3c2nc2cc(C(F)(F)F)ccc2c3=O)cc1
InChIInChI=1S/C23H21F3N2O2/c1-2-3-12-30-18-7-4-15(5-8-18)13-16-10-11-28-21(16)27-20-14-17(23(24,25)26)6-9-19(20)22(28)29/h4-9,13-14H,2-3,10-12H2,1H3/b16-13+
InChIKeyFKMXSOWTURNQSB-DTQAZKPQSA-N
XLogP5.54
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.43
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3E)-3-[(3-methoxy-4-propoxyphenyl)methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 27102422
2-[4-[(Z)-[9-oxo-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene]methyl]phenoxy]propanenitrile
CID 56521191
(3E)-6-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 51561265
3-[(5-bromothiophen-3-yl)methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 71898114
(3E)-3-[(4-hexoxyphenyl)methylidene]-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 6532984
(3E)-3-[(2,5-dimethylphenyl)methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 7945510
(3E)-3-[(3-butoxy-4-methoxyphenyl)methylidene]-6-chloro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 8813530
2,3-dichloro-4-oxo-4-[[9-oxo-3-[(4-propoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]but-2-enoic acid
CID 54383888
(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-chlorophenyl)methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 8813767
(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

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(4-butoxyphenyl)methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
The IUPAC name of (3E)-3-[(4-butoxyphenyl)methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one (CID 7945502) is (3E)-3-[(4-butoxyphenyl)methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one.
What is the SMILES notation for (3E)-3-[(4-butoxyphenyl)methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
The canonical SMILES for (3E)-3-[(4-butoxyphenyl)methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one is CCCCOc1ccc(/C=C2\CCn3c2nc2cc(C(F)(F)F)ccc2c3=O)cc1.
What is the InChIKey of (3E)-3-[(4-butoxyphenyl)methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
The InChIKey is FKMXSOWTURNQSB-DTQAZKPQSA-N. The full InChI is InChI=1S/C23H21F3N2O2/c1-2-3-12-30-18-7-4-15(5-8-18)13-16-10-11-28-21(16)27-20-14-17(23(24,25)26)6-9-19(20)22(28)29/h4-9,13-14H,2-3,10-12H2,1H3/b16-13+.
What are the key properties of (3E)-3-[(4-butoxyphenyl)methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
(3E)-3-[(4-butoxyphenyl)methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one has a molecular weight of 414.43 g/mol, XLogP of 5.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(4-butoxyphenyl)methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one is sourced from PubChem (CID 7945502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).