(2E)-2-[[5-[2-chloro-4-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3H-inden-1-one

C21H12ClF3O2 — CID 66553892

IUPAC(2E)-2-[[5-[2-chloro-4-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3H-inden-1-one
SMILESO=C1/C(=C/c2ccc(-c3ccc(C(F)(F)F)cc3Cl)o2)Cc2ccccc21
InChIInChI=1S/C21H12ClF3O2/c22-18-11-14(21(23,24)25)5-7-17(18)19-8-6-15(27-19)10-13-9-12-3-1-2-4-16(12)20(13)26/h1-8,10-11H,9H2/b13-10+
InChIKeyQVCVKXCGBQHBIQ-JLHYYAGUSA-N
MW388.77 g/mol
LogP6.44
Rot. Bonds2

About (2E)-2-[[5-[2-chloro-4-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3H-inden-1-one

(2E)-2-[[5-[2-chloro-4-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3H-inden-1-one (PubChem CID 66553892) has the molecular formula C21H12ClF3O2 and a molecular weight of 388.77 g/mol. Its IUPAC name is (2E)-2-[[5-[2-chloro-4-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3H-inden-1-one.

Molecular Properties

Compound Name(2E)-2-[[5-[2-chloro-4-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3H-inden-1-one
PubChem CID66553892
Molecular FormulaC21H12ClF3O2
Molecular Weight388.77 g/mol
Exact Mass388.05
IUPAC Name(2E)-2-[[5-[2-chloro-4-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3H-inden-1-one
SMILESO=C1/C(=C/c2ccc(-c3ccc(C(F)(F)F)cc3Cl)o2)Cc2ccccc21
InChIInChI=1S/C21H12ClF3O2/c22-18-11-14(21(23,24)25)5-7-17(18)19-8-6-15(27-19)10-13-9-12-3-1-2-4-16(12)20(13)26/h1-8,10-11H,9H2/b13-10+
InChIKeyQVCVKXCGBQHBIQ-JLHYYAGUSA-N
XLogP6.44
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.77
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[5-[2-chloro-4-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3H-inden-1-one?
The IUPAC name of (2E)-2-[[5-[2-chloro-4-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3H-inden-1-one (CID 66553892) is (2E)-2-[[5-[2-chloro-4-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3H-inden-1-one.
What is the SMILES notation for (2E)-2-[[5-[2-chloro-4-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3H-inden-1-one?
The canonical SMILES for (2E)-2-[[5-[2-chloro-4-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3H-inden-1-one is O=C1/C(=C/c2ccc(-c3ccc(C(F)(F)F)cc3Cl)o2)Cc2ccccc21.
What is the InChIKey of (2E)-2-[[5-[2-chloro-4-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3H-inden-1-one?
The InChIKey is QVCVKXCGBQHBIQ-JLHYYAGUSA-N. The full InChI is InChI=1S/C21H12ClF3O2/c22-18-11-14(21(23,24)25)5-7-17(18)19-8-6-15(27-19)10-13-9-12-3-1-2-4-16(12)20(13)26/h1-8,10-11H,9H2/b13-10+.
What are the key properties of (2E)-2-[[5-[2-chloro-4-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3H-inden-1-one?
(2E)-2-[[5-[2-chloro-4-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3H-inden-1-one has a molecular weight of 388.77 g/mol, XLogP of 6.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[5-[2-chloro-4-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3H-inden-1-one is sourced from PubChem (CID 66553892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).