[(1R,5R)-3-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-4-oxo-2-bicyclo[3.2.1]oct-2-enyl] acetate

C24H22ClFO3 — CID 58509685

IUPAC[(1R,5R)-3-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-4-oxo-2-bicyclo[3.2.1]oct-2-enyl] acetate
SMILESCCc1ccc(-c2ccc(Cl)cc2F)cc1C1=C(OC(C)=O)[C@@H]2CC[C@H](C2)C1=O
InChIInChI=1S/C24H22ClFO3/c1-3-14-4-5-15(19-9-8-18(25)12-21(19)26)11-20(14)22-23(28)16-6-7-17(10-16)24(22)29-13(2)27/h4-5,8-9,11-12,16-17H,3,6-7,10H2,1-2H3/t16-,17-/m1/s1
InChIKeyIRRIUEFTCFYKGV-IAGOWNOFSA-N
MW412.89 g/mol
LogP5.98
Rot. Bonds4

About [(1R,5R)-3-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-4-oxo-2-bicyclo[3.2.1]oct-2-enyl] acetate

[(1R,5R)-3-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-4-oxo-2-bicyclo[3.2.1]oct-2-enyl] acetate (PubChem CID 58509685) has the molecular formula C24H22ClFO3 and a molecular weight of 412.89 g/mol. Its IUPAC name is [(1R,5R)-3-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-4-oxo-2-bicyclo[3.2.1]oct-2-enyl] acetate.

Molecular Properties

Compound Name[(1R,5R)-3-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-4-oxo-2-bicyclo[3.2.1]oct-2-enyl] acetate
PubChem CID58509685
Molecular FormulaC24H22ClFO3
Molecular Weight412.89 g/mol
Exact Mass412.12
IUPAC Name[(1R,5R)-3-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-4-oxo-2-bicyclo[3.2.1]oct-2-enyl] acetate
SMILESCCc1ccc(-c2ccc(Cl)cc2F)cc1C1=C(OC(C)=O)[C@@H]2CC[C@H](C2)C1=O
InChIInChI=1S/C24H22ClFO3/c1-3-14-4-5-15(19-9-8-18(25)12-21(19)26)11-20(14)22-23(28)16-6-7-17(10-16)24(22)29-13(2)27/h4-5,8-9,11-12,16-17H,3,6-7,10H2,1-2H3/t16-,17-/m1/s1
InChIKeyIRRIUEFTCFYKGV-IAGOWNOFSA-N
XLogP5.98
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.89
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1R,5R)-3-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-4-oxo-2-bicyclo[3.2.1]oct-2-enyl] acetate?
The IUPAC name of [(1R,5R)-3-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-4-oxo-2-bicyclo[3.2.1]oct-2-enyl] acetate (CID 58509685) is [(1R,5R)-3-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-4-oxo-2-bicyclo[3.2.1]oct-2-enyl] acetate.
What is the SMILES notation for [(1R,5R)-3-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-4-oxo-2-bicyclo[3.2.1]oct-2-enyl] acetate?
The canonical SMILES for [(1R,5R)-3-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-4-oxo-2-bicyclo[3.2.1]oct-2-enyl] acetate is CCc1ccc(-c2ccc(Cl)cc2F)cc1C1=C(OC(C)=O)[C@@H]2CC[C@H](C2)C1=O.
What is the InChIKey of [(1R,5R)-3-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-4-oxo-2-bicyclo[3.2.1]oct-2-enyl] acetate?
The InChIKey is IRRIUEFTCFYKGV-IAGOWNOFSA-N. The full InChI is InChI=1S/C24H22ClFO3/c1-3-14-4-5-15(19-9-8-18(25)12-21(19)26)11-20(14)22-23(28)16-6-7-17(10-16)24(22)29-13(2)27/h4-5,8-9,11-12,16-17H,3,6-7,10H2,1-2H3/t16-,17-/m1/s1.
What are the key properties of [(1R,5R)-3-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-4-oxo-2-bicyclo[3.2.1]oct-2-enyl] acetate?
[(1R,5R)-3-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-4-oxo-2-bicyclo[3.2.1]oct-2-enyl] acetate has a molecular weight of 412.89 g/mol, XLogP of 5.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R)-3-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-4-oxo-2-bicyclo[3.2.1]oct-2-enyl] acetate is sourced from PubChem (CID 58509685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).