7-[(2-chloro-6-fluorophenyl)methoxy]-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one

C22H20ClFO3 — CID 78240633

IUPAC7-[(2-chloro-6-fluorophenyl)methoxy]-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESO=C1C(c2ccccc2)=COC2CC(OCc3c(F)cccc3Cl)CCC12
InChIInChI=1S/C22H20ClFO3/c23-19-7-4-8-20(24)18(19)13-26-15-9-10-16-21(11-15)27-12-17(22(16)25)14-5-2-1-3-6-14/h1-8,12,15-16,21H,9-11,13H2
InChIKeyVTKVMHHQWSZCJJ-UHFFFAOYSA-N
MW386.85 g/mol
LogP5.17
Rot. Bonds4

About 7-[(2-chloro-6-fluorophenyl)methoxy]-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one

7-[(2-chloro-6-fluorophenyl)methoxy]-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one (PubChem CID 78240633) has the molecular formula C22H20ClFO3 and a molecular weight of 386.85 g/mol. Its IUPAC name is 7-[(2-chloro-6-fluorophenyl)methoxy]-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one.

Molecular Properties

Compound Name7-[(2-chloro-6-fluorophenyl)methoxy]-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one
PubChem CID78240633
Molecular FormulaC22H20ClFO3
Molecular Weight386.85 g/mol
Exact Mass386.11
IUPAC Name7-[(2-chloro-6-fluorophenyl)methoxy]-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESO=C1C(c2ccccc2)=COC2CC(OCc3c(F)cccc3Cl)CCC12
InChIInChI=1S/C22H20ClFO3/c23-19-7-4-8-20(24)18(19)13-26-15-9-10-16-21(11-15)27-12-17(22(16)25)14-5-2-1-3-6-14/h1-8,12,15-16,21H,9-11,13H2
InChIKeyVTKVMHHQWSZCJJ-UHFFFAOYSA-N
XLogP5.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.85
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-[(2-chloro-6-fluorophenyl)methoxy]-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The IUPAC name of 7-[(2-chloro-6-fluorophenyl)methoxy]-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one (CID 78240633) is 7-[(2-chloro-6-fluorophenyl)methoxy]-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one.
What is the SMILES notation for 7-[(2-chloro-6-fluorophenyl)methoxy]-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The canonical SMILES for 7-[(2-chloro-6-fluorophenyl)methoxy]-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one is O=C1C(c2ccccc2)=COC2CC(OCc3c(F)cccc3Cl)CCC12.
What is the InChIKey of 7-[(2-chloro-6-fluorophenyl)methoxy]-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The InChIKey is VTKVMHHQWSZCJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFO3/c23-19-7-4-8-20(24)18(19)13-26-15-9-10-16-21(11-15)27-12-17(22(16)25)14-5-2-1-3-6-14/h1-8,12,15-16,21H,9-11,13H2.
What are the key properties of 7-[(2-chloro-6-fluorophenyl)methoxy]-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one?
7-[(2-chloro-6-fluorophenyl)methoxy]-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one has a molecular weight of 386.85 g/mol, XLogP of 5.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-chloro-6-fluorophenyl)methoxy]-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one is sourced from PubChem (CID 78240633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).