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

C22H19ClF2O3 — CID 78265647

IUPAC7-[(2-chloro-6-fluorophenyl)methoxy]-3-(4-fluorophenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESO=C1C(c2ccc(F)cc2)=COC2CC(OCc3c(F)cccc3Cl)CCC12
InChIInChI=1S/C22H19ClF2O3/c23-19-2-1-3-20(25)18(19)12-27-15-8-9-16-21(10-15)28-11-17(22(16)26)13-4-6-14(24)7-5-13/h1-7,11,15-16,21H,8-10,12H2
InChIKeyHAOSVTBASGVBML-UHFFFAOYSA-N
MW404.84 g/mol
LogP5.31
Rot. Bonds4

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

7-[(2-chloro-6-fluorophenyl)methoxy]-3-(4-fluorophenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one (PubChem CID 78265647) has the molecular formula C22H19ClF2O3 and a molecular weight of 404.84 g/mol. Its IUPAC name is 7-[(2-chloro-6-fluorophenyl)methoxy]-3-(4-fluorophenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one.

Molecular Properties

Compound Name7-[(2-chloro-6-fluorophenyl)methoxy]-3-(4-fluorophenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one
PubChem CID78265647
Molecular FormulaC22H19ClF2O3
Molecular Weight404.84 g/mol
Exact Mass404.10
IUPAC Name7-[(2-chloro-6-fluorophenyl)methoxy]-3-(4-fluorophenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESO=C1C(c2ccc(F)cc2)=COC2CC(OCc3c(F)cccc3Cl)CCC12
InChIInChI=1S/C22H19ClF2O3/c23-19-2-1-3-20(25)18(19)12-27-15-8-9-16-21(10-15)28-11-17(22(16)26)13-4-6-14(24)7-5-13/h1-7,11,15-16,21H,8-10,12H2
InChIKeyHAOSVTBASGVBML-UHFFFAOYSA-N
XLogP5.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.84
LogP ≤ 55.31
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-(4-fluorophenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The IUPAC name of 7-[(2-chloro-6-fluorophenyl)methoxy]-3-(4-fluorophenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one (CID 78265647) is 7-[(2-chloro-6-fluorophenyl)methoxy]-3-(4-fluorophenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one.
What is the SMILES notation for 7-[(2-chloro-6-fluorophenyl)methoxy]-3-(4-fluorophenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The canonical SMILES for 7-[(2-chloro-6-fluorophenyl)methoxy]-3-(4-fluorophenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one is O=C1C(c2ccc(F)cc2)=COC2CC(OCc3c(F)cccc3Cl)CCC12.
What is the InChIKey of 7-[(2-chloro-6-fluorophenyl)methoxy]-3-(4-fluorophenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The InChIKey is HAOSVTBASGVBML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF2O3/c23-19-2-1-3-20(25)18(19)12-27-15-8-9-16-21(10-15)28-11-17(22(16)26)13-4-6-14(24)7-5-13/h1-7,11,15-16,21H,8-10,12H2.
What are the key properties of 7-[(2-chloro-6-fluorophenyl)methoxy]-3-(4-fluorophenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one?
7-[(2-chloro-6-fluorophenyl)methoxy]-3-(4-fluorophenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one has a molecular weight of 404.84 g/mol, XLogP of 5.31, 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-(4-fluorophenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one is sourced from PubChem (CID 78265647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).