[3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 2-fluorobenzoate

C22H18ClFO4 — CID 78237972

IUPAC[3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 2-fluorobenzoate
SMILESO=C(OC1CCC2C(=O)C(c3ccc(Cl)cc3)=COC2C1)c1ccccc1F
InChIInChI=1S/C22H18ClFO4/c23-14-7-5-13(6-8-14)18-12-27-20-11-15(9-10-17(20)21(18)25)28-22(26)16-3-1-2-4-19(16)24/h1-8,12,15,17,20H,9-11H2
InChIKeySDDXHTVAUXCIPD-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] 2-fluorobenzoate

[3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 2-fluorobenzoate (PubChem CID 78237972) 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] 2-fluorobenzoate.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 2-fluorobenzoate
PubChem CID78237972
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] 2-fluorobenzoate
SMILESO=C(OC1CCC2C(=O)C(c3ccc(Cl)cc3)=COC2C1)c1ccccc1F
InChIInChI=1S/C22H18ClFO4/c23-14-7-5-13(6-8-14)18-12-27-20-11-15(9-10-17(20)21(18)25)28-22(26)16-3-1-2-4-19(16)24/h1-8,12,15,17,20H,9-11H2
InChIKeySDDXHTVAUXCIPD-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] 2-fluorobenzoate?
The IUPAC name of [3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 2-fluorobenzoate (CID 78237972) is [3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 2-fluorobenzoate.
What is the SMILES notation for [3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 2-fluorobenzoate?
The canonical SMILES for [3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 2-fluorobenzoate is O=C(OC1CCC2C(=O)C(c3ccc(Cl)cc3)=COC2C1)c1ccccc1F.
What is the InChIKey of [3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 2-fluorobenzoate?
The InChIKey is SDDXHTVAUXCIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFO4/c23-14-7-5-13(6-8-14)18-12-27-20-11-15(9-10-17(20)21(18)25)28-22(26)16-3-1-2-4-19(16)24/h1-8,12,15,17,20H,9-11H2.
What are the key properties of [3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 2-fluorobenzoate?
[3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 2-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] 2-fluorobenzoate is sourced from PubChem (CID 78237972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).