(1E)-7-chloro-1-hydroxyimino-3-[4-(trifluoromethyl)phenyl]-2,3,4,10-tetrahydroacridin-9-one

C20H14ClF3N2O2 — CID 135578239

IUPAC(1E)-7-chloro-1-hydroxyimino-3-[4-(trifluoromethyl)phenyl]-2,3,4,10-tetrahydroacridin-9-one
SMILESO=c1c2c([nH]c3ccc(Cl)cc13)CC(c1ccc(C(F)(F)F)cc1)C/C2=N\O
InChIInChI=1S/C20H14ClF3N2O2/c21-13-5-6-15-14(9-13)19(27)18-16(25-15)7-11(8-17(18)26-28)10-1-3-12(4-2-10)20(22,23)24/h1-6,9,11,28H,7-8H2,(H,25,27)/b26-17+
InChIKeyFMUFYOSZETYEAK-YZSQISJMSA-N
MW406.79 g/mol
LogP5.11
Rot. Bonds1

About (1E)-7-chloro-1-hydroxyimino-3-[4-(trifluoromethyl)phenyl]-2,3,4,10-tetrahydroacridin-9-one

(1E)-7-chloro-1-hydroxyimino-3-[4-(trifluoromethyl)phenyl]-2,3,4,10-tetrahydroacridin-9-one (PubChem CID 135578239) has the molecular formula C20H14ClF3N2O2 and a molecular weight of 406.79 g/mol. Its IUPAC name is (1E)-7-chloro-1-hydroxyimino-3-[4-(trifluoromethyl)phenyl]-2,3,4,10-tetrahydroacridin-9-one.

Molecular Properties

Compound Name(1E)-7-chloro-1-hydroxyimino-3-[4-(trifluoromethyl)phenyl]-2,3,4,10-tetrahydroacridin-9-one
PubChem CID135578239
Molecular FormulaC20H14ClF3N2O2
Molecular Weight406.79 g/mol
Exact Mass406.07
IUPAC Name(1E)-7-chloro-1-hydroxyimino-3-[4-(trifluoromethyl)phenyl]-2,3,4,10-tetrahydroacridin-9-one
SMILESO=c1c2c([nH]c3ccc(Cl)cc13)CC(c1ccc(C(F)(F)F)cc1)C/C2=N\O
InChIInChI=1S/C20H14ClF3N2O2/c21-13-5-6-15-14(9-13)19(27)18-16(25-15)7-11(8-17(18)26-28)10-1-3-12(4-2-10)20(22,23)24/h1-6,9,11,28H,7-8H2,(H,25,27)/b26-17+
InChIKeyFMUFYOSZETYEAK-YZSQISJMSA-N
XLogP5.11
TPSA65.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.79
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E)-7-chloro-1-hydroxyimino-3-[4-(trifluoromethyl)phenyl]-2,3,4,10-tetrahydroacridin-9-one?
The IUPAC name of (1E)-7-chloro-1-hydroxyimino-3-[4-(trifluoromethyl)phenyl]-2,3,4,10-tetrahydroacridin-9-one (CID 135578239) is (1E)-7-chloro-1-hydroxyimino-3-[4-(trifluoromethyl)phenyl]-2,3,4,10-tetrahydroacridin-9-one.
What is the SMILES notation for (1E)-7-chloro-1-hydroxyimino-3-[4-(trifluoromethyl)phenyl]-2,3,4,10-tetrahydroacridin-9-one?
The canonical SMILES for (1E)-7-chloro-1-hydroxyimino-3-[4-(trifluoromethyl)phenyl]-2,3,4,10-tetrahydroacridin-9-one is O=c1c2c([nH]c3ccc(Cl)cc13)CC(c1ccc(C(F)(F)F)cc1)C/C2=N\O.
What is the InChIKey of (1E)-7-chloro-1-hydroxyimino-3-[4-(trifluoromethyl)phenyl]-2,3,4,10-tetrahydroacridin-9-one?
The InChIKey is FMUFYOSZETYEAK-YZSQISJMSA-N. The full InChI is InChI=1S/C20H14ClF3N2O2/c21-13-5-6-15-14(9-13)19(27)18-16(25-15)7-11(8-17(18)26-28)10-1-3-12(4-2-10)20(22,23)24/h1-6,9,11,28H,7-8H2,(H,25,27)/b26-17+.
What are the key properties of (1E)-7-chloro-1-hydroxyimino-3-[4-(trifluoromethyl)phenyl]-2,3,4,10-tetrahydroacridin-9-one?
(1E)-7-chloro-1-hydroxyimino-3-[4-(trifluoromethyl)phenyl]-2,3,4,10-tetrahydroacridin-9-one has a molecular weight of 406.79 g/mol, XLogP of 5.11, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-7-chloro-1-hydroxyimino-3-[4-(trifluoromethyl)phenyl]-2,3,4,10-tetrahydroacridin-9-one is sourced from PubChem (CID 135578239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).