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

C22H19FO4 — CID 78213080

IUPAC(4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl) 2-fluorobenzoate
SMILESO=C(OC1CCC2C(=O)C(c3ccccc3)=COC2C1)c1ccccc1F
InChIInChI=1S/C22H19FO4/c23-19-9-5-4-8-16(19)22(25)27-15-10-11-17-20(12-15)26-13-18(21(17)24)14-6-2-1-3-7-14/h1-9,13,15,17,20H,10-12H2
InChIKeyLLXMADJVBSOLNP-UHFFFAOYSA-N
MW366.39 g/mol
LogP4.16
Rot. Bonds3

About (4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl) 2-fluorobenzoate

(4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl) 2-fluorobenzoate (PubChem CID 78213080) has the molecular formula C22H19FO4 and a molecular weight of 366.39 g/mol. Its IUPAC name is (4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl) 2-fluorobenzoate.

Molecular Properties

Compound Name(4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl) 2-fluorobenzoate
PubChem CID78213080
Molecular FormulaC22H19FO4
Molecular Weight366.39 g/mol
Exact Mass366.13
IUPAC Name(4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl) 2-fluorobenzoate
SMILESO=C(OC1CCC2C(=O)C(c3ccccc3)=COC2C1)c1ccccc1F
InChIInChI=1S/C22H19FO4/c23-19-9-5-4-8-16(19)22(25)27-15-10-11-17-20(12-15)26-13-18(21(17)24)14-6-2-1-3-7-14/h1-9,13,15,17,20H,10-12H2
InChIKeyLLXMADJVBSOLNP-UHFFFAOYSA-N
XLogP4.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.39
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl) 2-fluorobenzoate?
The IUPAC name of (4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl) 2-fluorobenzoate (CID 78213080) is (4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl) 2-fluorobenzoate.
What is the SMILES notation for (4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl) 2-fluorobenzoate?
The canonical SMILES for (4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl) 2-fluorobenzoate is O=C(OC1CCC2C(=O)C(c3ccccc3)=COC2C1)c1ccccc1F.
What is the InChIKey of (4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl) 2-fluorobenzoate?
The InChIKey is LLXMADJVBSOLNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FO4/c23-19-9-5-4-8-16(19)22(25)27-15-10-11-17-20(12-15)26-13-18(21(17)24)14-6-2-1-3-7-14/h1-9,13,15,17,20H,10-12H2.
What are the key properties of (4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl) 2-fluorobenzoate?
(4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl) 2-fluorobenzoate has a molecular weight of 366.39 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl) 2-fluorobenzoate is sourced from PubChem (CID 78213080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).