ethyl 3-(6-oxabicyclo[3.1.0]hexan-1-yl)benzoate;ethyl 3-(2-oxocyclopentyl)benzoate;3-(2-fluorocyclopenten-1-yl)benzaldehyde;1-[3-(2-fluorocyclopenten-1-yl)phenyl]ethanone;[3-(2-fluorocyclopenten-1-yl)phenyl]methanol

C65H69F3O9 — CID 157136950

IUPACethyl 3-(6-oxabicyclo[3.1.0]hexan-1-yl)benzoate;ethyl 3-(2-oxocyclopentyl)benzoate;3-(2-fluorocyclopenten-1-yl)benzaldehyde;1-[3-(2-fluorocyclopenten-1-yl)phenyl]ethanone;[3-(2-fluorocyclopenten-1-yl)phenyl]methanol
SMILESCC(=O)c1cccc(C2=C(F)CCC2)c1.CCOC(=O)c1cccc(C23CCCC2O3)c1.CCOC(=O)c1cccc(C2CCCC2=O)c1.O=Cc1cccc(C2=C(F)CCC2)c1.OCc1cccc(C2=C(F)CCC2)c1
InChIInChI=1S/2C14H16O3.C13H13FO.C12H13FO.C12H11FO/c1-2-16-13(15)10-5-3-6-11(9-10)14-8-4-7-12(14)17-14;1-2-17-14(16)11-6-3-5-10(9-11)12-7-4-8-13(12)15;1-9(15)10-4-2-5-11(8-10)12-6-3-7-13(12)14;2*13-12-6-2-5-11(12)10-4-1-3-9(7-10)8-14/h2*3,5-6,9,12H,2,4,7-8H2,1H3;2,4-5,8H,3,6-7H2,1H3;1,3-4,7,14H,2,5-6,8H2;1,3-4,7-8H,2,5-6H2
InChIKeyAJSRLNKIBPWRFS-UHFFFAOYSA-N
MW1051.25 g/mol
LogP15.50
Rot. Bonds12

About ethyl 3-(6-oxabicyclo[3.1.0]hexan-1-yl)benzoate;ethyl 3-(2-oxocyclopentyl)benzoate;3-(2-fluorocyclopenten-1-yl)benzaldehyde;1-[3-(2-fluorocyclopenten-1-yl)phenyl]ethanone;[3-(2-fluorocyclopenten-1-yl)phenyl]methanol

ethyl 3-(6-oxabicyclo[3.1.0]hexan-1-yl)benzoate;ethyl 3-(2-oxocyclopentyl)benzoate;3-(2-fluorocyclopenten-1-yl)benzaldehyde;1-[3-(2-fluorocyclopenten-1-yl)phenyl]ethanone;[3-(2-fluorocyclopenten-1-yl)phenyl]methanol (PubChem CID 157136950) has the molecular formula C65H69F3O9 and a molecular weight of 1051.25 g/mol. Its IUPAC name is ethyl 3-(6-oxabicyclo[3.1.0]hexan-1-yl)benzoate;ethyl 3-(2-oxocyclopentyl)benzoate;3-(2-fluorocyclopenten-1-yl)benzaldehyde;1-[3-(2-fluorocyclopenten-1-yl)phenyl]ethanone;[3-(2-fluorocyclopenten-1-yl)phenyl]methanol.

Molecular Properties

Compound Nameethyl 3-(6-oxabicyclo[3.1.0]hexan-1-yl)benzoate;ethyl 3-(2-oxocyclopentyl)benzoate;3-(2-fluorocyclopenten-1-yl)benzaldehyde;1-[3-(2-fluorocyclopenten-1-yl)phenyl]ethanone;[3-(2-fluorocyclopenten-1-yl)phenyl]methanol
PubChem CID157136950
Molecular FormulaC65H69F3O9
Molecular Weight1051.25 g/mol
Exact Mass1050.49
IUPAC Nameethyl 3-(6-oxabicyclo[3.1.0]hexan-1-yl)benzoate;ethyl 3-(2-oxocyclopentyl)benzoate;3-(2-fluorocyclopenten-1-yl)benzaldehyde;1-[3-(2-fluorocyclopenten-1-yl)phenyl]ethanone;[3-(2-fluorocyclopenten-1-yl)phenyl]methanol
SMILESCC(=O)c1cccc(C2=C(F)CCC2)c1.CCOC(=O)c1cccc(C23CCCC2O3)c1.CCOC(=O)c1cccc(C2CCCC2=O)c1.O=Cc1cccc(C2=C(F)CCC2)c1.OCc1cccc(C2=C(F)CCC2)c1
InChIInChI=1S/2C14H16O3.C13H13FO.C12H13FO.C12H11FO/c1-2-16-13(15)10-5-3-6-11(9-10)14-8-4-7-12(14)17-14;1-2-17-14(16)11-6-3-5-10(9-11)12-7-4-8-13(12)15;1-9(15)10-4-2-5-11(8-10)12-6-3-7-13(12)14;2*13-12-6-2-5-11(12)10-4-1-3-9(7-10)8-14/h2*3,5-6,9,12H,2,4,7-8H2,1H3;2,4-5,8H,3,6-7H2,1H3;1,3-4,7,14H,2,5-6,8H2;1,3-4,7-8H,2,5-6H2
InChIKeyAJSRLNKIBPWRFS-UHFFFAOYSA-N
XLogP15.50
TPSA136.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001051.25
LogP ≤ 515.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze ethyl 3-(6-oxabicyclo[3.1.0]hexan-1-yl)benzoate;ethyl 3-(2-oxocyclopentyl)benzoate;3-(2-fluorocyclopenten-1-yl)benzaldehyde;1-[3-(2-fluorocyclopenten-1-yl)phenyl]ethanone;[3-(2-fluorocyclopenten-1-yl)phenyl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(6-oxabicyclo[3.1.0]hexan-1-yl)benzoate;ethyl 3-(2-oxocyclopentyl)benzoate;3-(2-fluorocyclopenten-1-yl)benzaldehyde;1-[3-(2-fluorocyclopenten-1-yl)phenyl]ethanone;[3-(2-fluorocyclopenten-1-yl)phenyl]methanol?
The IUPAC name of ethyl 3-(6-oxabicyclo[3.1.0]hexan-1-yl)benzoate;ethyl 3-(2-oxocyclopentyl)benzoate;3-(2-fluorocyclopenten-1-yl)benzaldehyde;1-[3-(2-fluorocyclopenten-1-yl)phenyl]ethanone;[3-(2-fluorocyclopenten-1-yl)phenyl]methanol (CID 157136950) is ethyl 3-(6-oxabicyclo[3.1.0]hexan-1-yl)benzoate;ethyl 3-(2-oxocyclopentyl)benzoate;3-(2-fluorocyclopenten-1-yl)benzaldehyde;1-[3-(2-fluorocyclopenten-1-yl)phenyl]ethanone;[3-(2-fluorocyclopenten-1-yl)phenyl]methanol.
What is the SMILES notation for ethyl 3-(6-oxabicyclo[3.1.0]hexan-1-yl)benzoate;ethyl 3-(2-oxocyclopentyl)benzoate;3-(2-fluorocyclopenten-1-yl)benzaldehyde;1-[3-(2-fluorocyclopenten-1-yl)phenyl]ethanone;[3-(2-fluorocyclopenten-1-yl)phenyl]methanol?
The canonical SMILES for ethyl 3-(6-oxabicyclo[3.1.0]hexan-1-yl)benzoate;ethyl 3-(2-oxocyclopentyl)benzoate;3-(2-fluorocyclopenten-1-yl)benzaldehyde;1-[3-(2-fluorocyclopenten-1-yl)phenyl]ethanone;[3-(2-fluorocyclopenten-1-yl)phenyl]methanol is CC(=O)c1cccc(C2=C(F)CCC2)c1.CCOC(=O)c1cccc(C23CCCC2O3)c1.CCOC(=O)c1cccc(C2CCCC2=O)c1.O=Cc1cccc(C2=C(F)CCC2)c1.OCc1cccc(C2=C(F)CCC2)c1.
What is the InChIKey of ethyl 3-(6-oxabicyclo[3.1.0]hexan-1-yl)benzoate;ethyl 3-(2-oxocyclopentyl)benzoate;3-(2-fluorocyclopenten-1-yl)benzaldehyde;1-[3-(2-fluorocyclopenten-1-yl)phenyl]ethanone;[3-(2-fluorocyclopenten-1-yl)phenyl]methanol?
The InChIKey is AJSRLNKIBPWRFS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H16O3.C13H13FO.C12H13FO.C12H11FO/c1-2-16-13(15)10-5-3-6-11(9-10)14-8-4-7-12(14)17-14;1-2-17-14(16)11-6-3-5-10(9-11)12-7-4-8-13(12)15;1-9(15)10-4-2-5-11(8-10)12-6-3-7-13(12)14;2*13-12-6-2-5-11(12)10-4-1-3-9(7-10)8-14/h2*3,5-6,9,12H,2,4,7-8H2,1H3;2,4-5,8H,3,6-7H2,1H3;1,3-4,7,14H,2,5-6,8H2;1,3-4,7-8H,2,5-6H2.
What are the key properties of ethyl 3-(6-oxabicyclo[3.1.0]hexan-1-yl)benzoate;ethyl 3-(2-oxocyclopentyl)benzoate;3-(2-fluorocyclopenten-1-yl)benzaldehyde;1-[3-(2-fluorocyclopenten-1-yl)phenyl]ethanone;[3-(2-fluorocyclopenten-1-yl)phenyl]methanol?
ethyl 3-(6-oxabicyclo[3.1.0]hexan-1-yl)benzoate;ethyl 3-(2-oxocyclopentyl)benzoate;3-(2-fluorocyclopenten-1-yl)benzaldehyde;1-[3-(2-fluorocyclopenten-1-yl)phenyl]ethanone;[3-(2-fluorocyclopenten-1-yl)phenyl]methanol has a molecular weight of 1051.25 g/mol, XLogP of 15.50, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(6-oxabicyclo[3.1.0]hexan-1-yl)benzoate;ethyl 3-(2-oxocyclopentyl)benzoate;3-(2-fluorocyclopenten-1-yl)benzaldehyde;1-[3-(2-fluorocyclopenten-1-yl)phenyl]ethanone;[3-(2-fluorocyclopenten-1-yl)phenyl]methanol is sourced from PubChem (CID 157136950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).