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

C22H18ClFO4 — CID 78255487

IUPAC[3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-fluorobenzoate
SMILESO=C(OC1CCC2C(=O)C(c3ccc(Cl)cc3)=COC2C1)c1ccc(F)cc1
InChIInChI=1S/C22H18ClFO4/c23-15-5-1-13(2-6-15)19-12-27-20-11-17(9-10-18(20)21(19)25)28-22(26)14-3-7-16(24)8-4-14/h1-8,12,17-18,20H,9-11H2
InChIKeyOBNUUSDUNLHAHI-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] 4-fluorobenzoate

[3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-fluorobenzoate (PubChem CID 78255487) 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] 4-fluorobenzoate.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-fluorobenzoate
PubChem CID78255487
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] 4-fluorobenzoate
SMILESO=C(OC1CCC2C(=O)C(c3ccc(Cl)cc3)=COC2C1)c1ccc(F)cc1
InChIInChI=1S/C22H18ClFO4/c23-15-5-1-13(2-6-15)19-12-27-20-11-17(9-10-18(20)21(19)25)28-22(26)14-3-7-16(24)8-4-14/h1-8,12,17-18,20H,9-11H2
InChIKeyOBNUUSDUNLHAHI-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-fluorobenzoate?
The IUPAC name of [3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-fluorobenzoate (CID 78255487) is [3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-fluorobenzoate.
What is the SMILES notation for [3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-fluorobenzoate?
The canonical SMILES for [3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-fluorobenzoate is O=C(OC1CCC2C(=O)C(c3ccc(Cl)cc3)=COC2C1)c1ccc(F)cc1.
What is the InChIKey of [3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-fluorobenzoate?
The InChIKey is OBNUUSDUNLHAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFO4/c23-15-5-1-13(2-6-15)19-12-27-20-11-17(9-10-18(20)21(19)25)28-22(26)14-3-7-16(24)8-4-14/h1-8,12,17-18,20H,9-11H2.
What are the key properties of [3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-fluorobenzoate?
[3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-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] 4-fluorobenzoate is sourced from PubChem (CID 78255487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).