3,8-bis(3-chloro-1,1,2,2,3,3-hexafluoropropyl)pyrano[2,3-f]chromene-4,10-dione

C18H4Cl2F12O4 — CID 134910760

IUPAC3,8-bis(3-chloro-1,1,2,2,3,3-hexafluoropropyl)pyrano[2,3-f]chromene-4,10-dione
SMILESO=c1c(C(F)(F)C(F)(F)C(F)(F)Cl)coc2c1ccc1oc(C(F)(F)C(F)(F)C(F)(F)Cl)cc(=O)c12
InChIInChI=1S/C18H4Cl2F12O4/c19-17(29,30)15(25,26)13(21,22)6-4-35-12-5(11(6)34)1-2-8-10(12)7(33)3-9(36-8)14(23,24)16(27,28)18(20,31)32/h1-4H
InChIKeyGXEKRVUMEKEEGB-UHFFFAOYSA-N
MW583.11 g/mol
LogP7.02
Rot. Bonds6

About 3,8-bis(3-chloro-1,1,2,2,3,3-hexafluoropropyl)pyrano[2,3-f]chromene-4,10-dione

3,8-bis(3-chloro-1,1,2,2,3,3-hexafluoropropyl)pyrano[2,3-f]chromene-4,10-dione (PubChem CID 134910760) has the molecular formula C18H4Cl2F12O4 and a molecular weight of 583.11 g/mol. Its IUPAC name is 3,8-bis(3-chloro-1,1,2,2,3,3-hexafluoropropyl)pyrano[2,3-f]chromene-4,10-dione.

Molecular Properties

Compound Name3,8-bis(3-chloro-1,1,2,2,3,3-hexafluoropropyl)pyrano[2,3-f]chromene-4,10-dione
PubChem CID134910760
Molecular FormulaC18H4Cl2F12O4
Molecular Weight583.11 g/mol
Exact Mass581.93
IUPAC Name3,8-bis(3-chloro-1,1,2,2,3,3-hexafluoropropyl)pyrano[2,3-f]chromene-4,10-dione
SMILESO=c1c(C(F)(F)C(F)(F)C(F)(F)Cl)coc2c1ccc1oc(C(F)(F)C(F)(F)C(F)(F)Cl)cc(=O)c12
InChIInChI=1S/C18H4Cl2F12O4/c19-17(29,30)15(25,26)13(21,22)6-4-35-12-5(11(6)34)1-2-8-10(12)7(33)3-9(36-8)14(23,24)16(27,28)18(20,31)32/h1-4H
InChIKeyGXEKRVUMEKEEGB-UHFFFAOYSA-N
XLogP7.02
TPSA60.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.11
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-6-(4-hydroxy-2-oxochromen-6-yl)chromen-4-one
CID 134910729
2-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)chromen-4-one
CID 101452611
6-chloro-2-(trifluoromethyl)chromen-4-one
CID 746049
6-hydroxy-4-oxo-2-(trifluoromethyl)chromene-5-carbaldehyde
CID 134828242
3-(trifluoromethyl)pyrano[3,2-f]quinolin-1-one
CID 134855870
2-(trifluoromethyl)phenanthro[9,10-b]pyran-4-one
CID 134910497
6-chloro-2-(1,1,2,2-tetrafluoroethyl)chromen-4-one
CID 715720
7-(trichloromethyl)-4-(trifluoromethyl)chromen-2-one
CID 90255871
5-acetyl-6-methyl-2-(trifluoromethyl)chromen-4-one
CID 161272821
2-(trifluoromethyl)benzo[h]chromen-4-one
CID 830122
7-(4-chloro-2-fluorophenyl)-3-(trifluoromethyl)chromen-4-one
CID 166446295
5-methoxy-2-(trifluoromethyl)chromen-4-one
CID 134855912

Frequently Asked Questions

What is the IUPAC name of 3,8-bis(3-chloro-1,1,2,2,3,3-hexafluoropropyl)pyrano[2,3-f]chromene-4,10-dione?
The IUPAC name of 3,8-bis(3-chloro-1,1,2,2,3,3-hexafluoropropyl)pyrano[2,3-f]chromene-4,10-dione (CID 134910760) is 3,8-bis(3-chloro-1,1,2,2,3,3-hexafluoropropyl)pyrano[2,3-f]chromene-4,10-dione.
What is the SMILES notation for 3,8-bis(3-chloro-1,1,2,2,3,3-hexafluoropropyl)pyrano[2,3-f]chromene-4,10-dione?
The canonical SMILES for 3,8-bis(3-chloro-1,1,2,2,3,3-hexafluoropropyl)pyrano[2,3-f]chromene-4,10-dione is O=c1c(C(F)(F)C(F)(F)C(F)(F)Cl)coc2c1ccc1oc(C(F)(F)C(F)(F)C(F)(F)Cl)cc(=O)c12.
What is the InChIKey of 3,8-bis(3-chloro-1,1,2,2,3,3-hexafluoropropyl)pyrano[2,3-f]chromene-4,10-dione?
The InChIKey is GXEKRVUMEKEEGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H4Cl2F12O4/c19-17(29,30)15(25,26)13(21,22)6-4-35-12-5(11(6)34)1-2-8-10(12)7(33)3-9(36-8)14(23,24)16(27,28)18(20,31)32/h1-4H.
What are the key properties of 3,8-bis(3-chloro-1,1,2,2,3,3-hexafluoropropyl)pyrano[2,3-f]chromene-4,10-dione?
3,8-bis(3-chloro-1,1,2,2,3,3-hexafluoropropyl)pyrano[2,3-f]chromene-4,10-dione has a molecular weight of 583.11 g/mol, XLogP of 7.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-bis(3-chloro-1,1,2,2,3,3-hexafluoropropyl)pyrano[2,3-f]chromene-4,10-dione is sourced from PubChem (CID 134910760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).