2-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-6-(4-hydroxy-2-oxochromen-6-yl)chromen-4-one

C21H9ClF6O5 — CID 134910729

IUPAC2-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-6-(4-hydroxy-2-oxochromen-6-yl)chromen-4-one
SMILESO=c1cc(O)c2cc(-c3ccc4oc(C(F)(F)C(F)(F)C(F)(F)Cl)cc(=O)c4c3)ccc2o1
InChIInChI=1S/C21H9ClF6O5/c22-21(27,28)20(25,26)19(23,24)17-7-13(29)11-5-9(1-3-15(11)32-17)10-2-4-16-12(6-10)14(30)8-18(31)33-16/h1-8,30H
InChIKeyGRWKCUQNBDBHAE-UHFFFAOYSA-N
MW490.74 g/mol
LogP5.83
Rot. Bonds4

About 2-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-6-(4-hydroxy-2-oxochromen-6-yl)chromen-4-one

2-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-6-(4-hydroxy-2-oxochromen-6-yl)chromen-4-one (PubChem CID 134910729) has the molecular formula C21H9ClF6O5 and a molecular weight of 490.74 g/mol. Its IUPAC name is 2-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-6-(4-hydroxy-2-oxochromen-6-yl)chromen-4-one.

Molecular Properties

Compound Name2-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-6-(4-hydroxy-2-oxochromen-6-yl)chromen-4-one
PubChem CID134910729
Molecular FormulaC21H9ClF6O5
Molecular Weight490.74 g/mol
Exact Mass490.00
IUPAC Name2-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-6-(4-hydroxy-2-oxochromen-6-yl)chromen-4-one
SMILESO=c1cc(O)c2cc(-c3ccc4oc(C(F)(F)C(F)(F)C(F)(F)Cl)cc(=O)c4c3)ccc2o1
InChIInChI=1S/C21H9ClF6O5/c22-21(27,28)20(25,26)19(23,24)17-7-13(29)11-5-9(1-3-15(11)32-17)10-2-4-16-12(6-10)14(30)8-18(31)33-16/h1-8,30H
InChIKeyGRWKCUQNBDBHAE-UHFFFAOYSA-N
XLogP5.83
TPSA80.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.74
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 2-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-6-(4-hydroxy-2-oxochromen-6-yl)chromen-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-tert-butyl-4-hydroxychromen-2-one
CID 54694576
6-chloro-2-(trifluoromethyl)chromen-4-one
CID 746049
3,8-bis(3-chloro-1,1,2,2,3,3-hexafluoropropyl)pyrano[2,3-f]chromene-4,10-dione
CID 134910760
2-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)chromen-4-one
CID 101452611
6-fluoro-7-hydroxy-2-(trifluoromethyl)chromen-4-one
CID 123394161
6,7-dichloro-4-hydroxychromen-2-one
CID 54738246
6-chloro-2-(1,1,2,2-tetrafluoroethyl)chromen-4-one
CID 715720
2-chloro-N'-[4-oxo-2-(trifluoromethyl)chromen-6-yl]ethanimidamide
CID 169366896
methyl 4-hydroxy-2-oxochromene-6-carboxylate
CID 54690204
methyl 2-[(4-hydroxy-2-oxochromen-6-yl)amino]-2-oxoacetate
CID 88747657
6-hydroxy-4-oxo-2-(trifluoromethyl)chromene-5-carbaldehyde
CID 134828242
8-[3,5-bis(trifluoromethyl)phenyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one
CID 172877997

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-6-(4-hydroxy-2-oxochromen-6-yl)chromen-4-one?
The IUPAC name of 2-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-6-(4-hydroxy-2-oxochromen-6-yl)chromen-4-one (CID 134910729) is 2-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-6-(4-hydroxy-2-oxochromen-6-yl)chromen-4-one.
What is the SMILES notation for 2-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-6-(4-hydroxy-2-oxochromen-6-yl)chromen-4-one?
The canonical SMILES for 2-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-6-(4-hydroxy-2-oxochromen-6-yl)chromen-4-one is O=c1cc(O)c2cc(-c3ccc4oc(C(F)(F)C(F)(F)C(F)(F)Cl)cc(=O)c4c3)ccc2o1.
What is the InChIKey of 2-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-6-(4-hydroxy-2-oxochromen-6-yl)chromen-4-one?
The InChIKey is GRWKCUQNBDBHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H9ClF6O5/c22-21(27,28)20(25,26)19(23,24)17-7-13(29)11-5-9(1-3-15(11)32-17)10-2-4-16-12(6-10)14(30)8-18(31)33-16/h1-8,30H.
What are the key properties of 2-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-6-(4-hydroxy-2-oxochromen-6-yl)chromen-4-one?
2-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-6-(4-hydroxy-2-oxochromen-6-yl)chromen-4-one has a molecular weight of 490.74 g/mol, XLogP of 5.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-6-(4-hydroxy-2-oxochromen-6-yl)chromen-4-one is sourced from PubChem (CID 134910729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).