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

C22H20ClFO4 — CID 78222366

IUPAC3-(2-chlorophenoxy)-7-[(4-fluorophenyl)methoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESO=C1C(Oc2ccccc2Cl)=COC2CC(OCc3ccc(F)cc3)CCC12
InChIInChI=1S/C22H20ClFO4/c23-18-3-1-2-4-19(18)28-21-13-27-20-11-16(9-10-17(20)22(21)25)26-12-14-5-7-15(24)8-6-14/h1-8,13,16-17,20H,9-12H2
InChIKeyLMBXZRSXUIMLGU-UHFFFAOYSA-N
MW402.85 g/mol
LogP5.05
Rot. Bonds5

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

3-(2-chlorophenoxy)-7-[(4-fluorophenyl)methoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one (PubChem CID 78222366) has the molecular formula C22H20ClFO4 and a molecular weight of 402.85 g/mol. Its IUPAC name is 3-(2-chlorophenoxy)-7-[(4-fluorophenyl)methoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one.

Molecular Properties

Compound Name3-(2-chlorophenoxy)-7-[(4-fluorophenyl)methoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one
PubChem CID78222366
Molecular FormulaC22H20ClFO4
Molecular Weight402.85 g/mol
Exact Mass402.10
IUPAC Name3-(2-chlorophenoxy)-7-[(4-fluorophenyl)methoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESO=C1C(Oc2ccccc2Cl)=COC2CC(OCc3ccc(F)cc3)CCC12
InChIInChI=1S/C22H20ClFO4/c23-18-3-1-2-4-19(18)28-21-13-27-20-11-16(9-10-17(20)22(21)25)26-12-14-5-7-15(24)8-6-14/h1-8,13,16-17,20H,9-12H2
InChIKeyLMBXZRSXUIMLGU-UHFFFAOYSA-N
XLogP5.05
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.85
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenoxy)-7-[(4-fluorophenyl)methoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The IUPAC name of 3-(2-chlorophenoxy)-7-[(4-fluorophenyl)methoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one (CID 78222366) is 3-(2-chlorophenoxy)-7-[(4-fluorophenyl)methoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one.
What is the SMILES notation for 3-(2-chlorophenoxy)-7-[(4-fluorophenyl)methoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The canonical SMILES for 3-(2-chlorophenoxy)-7-[(4-fluorophenyl)methoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one is O=C1C(Oc2ccccc2Cl)=COC2CC(OCc3ccc(F)cc3)CCC12.
What is the InChIKey of 3-(2-chlorophenoxy)-7-[(4-fluorophenyl)methoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The InChIKey is LMBXZRSXUIMLGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFO4/c23-18-3-1-2-4-19(18)28-21-13-27-20-11-16(9-10-17(20)22(21)25)26-12-14-5-7-15(24)8-6-14/h1-8,13,16-17,20H,9-12H2.
What are the key properties of 3-(2-chlorophenoxy)-7-[(4-fluorophenyl)methoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one?
3-(2-chlorophenoxy)-7-[(4-fluorophenyl)methoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one has a molecular weight of 402.85 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenoxy)-7-[(4-fluorophenyl)methoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one is sourced from PubChem (CID 78222366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).