[3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-fluorobenzoate

C22H18ClFO4 — CID 78237971

IUPAC[3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-fluorobenzoate
SMILESO=C(OC1CCC2C(=O)C(c3ccc(Cl)cc3)=COC2C1)c1cccc(F)c1
InChIInChI=1S/C22H18ClFO4/c23-15-6-4-13(5-7-15)19-12-27-20-11-17(8-9-18(20)21(19)25)28-22(26)14-2-1-3-16(24)10-14/h1-7,10,12,17-18,20H,8-9,11H2
InChIKeyPVGSHYHXGULIGC-UHFFFAOYSA-N
MW400.83 g/mol
LogP4.81
Rot. Bonds3

About [3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-fluorobenzoate

[3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-fluorobenzoate (PubChem CID 78237971) has the molecular formula C22H18ClFO4 and a molecular weight of 400.83 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-fluorobenzoate.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-fluorobenzoate
PubChem CID78237971
Molecular FormulaC22H18ClFO4
Molecular Weight400.83 g/mol
Exact Mass400.09
IUPAC Name[3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-fluorobenzoate
SMILESO=C(OC1CCC2C(=O)C(c3ccc(Cl)cc3)=COC2C1)c1cccc(F)c1
InChIInChI=1S/C22H18ClFO4/c23-15-6-4-13(5-7-15)19-12-27-20-11-17(8-9-18(20)21(19)25)28-22(26)14-2-1-3-16(24)10-14/h1-7,10,12,17-18,20H,8-9,11H2
InChIKeyPVGSHYHXGULIGC-UHFFFAOYSA-N
XLogP4.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.83
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-fluorobenzoate?
The IUPAC name of [3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-fluorobenzoate (CID 78237971) is [3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-fluorobenzoate.
What is the SMILES notation for [3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-fluorobenzoate?
The canonical SMILES for [3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-fluorobenzoate is O=C(OC1CCC2C(=O)C(c3ccc(Cl)cc3)=COC2C1)c1cccc(F)c1.
What is the InChIKey of [3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-fluorobenzoate?
The InChIKey is PVGSHYHXGULIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFO4/c23-15-6-4-13(5-7-15)19-12-27-20-11-17(8-9-18(20)21(19)25)28-22(26)14-2-1-3-16(24)10-14/h1-7,10,12,17-18,20H,8-9,11H2.
What are the key properties of [3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-fluorobenzoate?
[3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-fluorobenzoate has a molecular weight of 400.83 g/mol, XLogP of 4.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-fluorobenzoate is sourced from PubChem (CID 78237971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).