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

C22H19Cl2FO3 — CID 78255443

IUPAC7-[(2-chloro-6-fluorophenyl)methoxy]-3-(4-chlorophenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESO=C1C(c2ccc(Cl)cc2)=COC2CC(OCc3c(F)cccc3Cl)CCC12
InChIInChI=1S/C22H19Cl2FO3/c23-14-6-4-13(5-7-14)17-11-28-21-10-15(8-9-16(21)22(17)26)27-12-18-19(24)2-1-3-20(18)25/h1-7,11,15-16,21H,8-10,12H2
InChIKeySDMACAZOJMUTMU-UHFFFAOYSA-N
MW421.30 g/mol
LogP5.83
Rot. Bonds4

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

7-[(2-chloro-6-fluorophenyl)methoxy]-3-(4-chlorophenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one (PubChem CID 78255443) has the molecular formula C22H19Cl2FO3 and a molecular weight of 421.30 g/mol. Its IUPAC name is 7-[(2-chloro-6-fluorophenyl)methoxy]-3-(4-chlorophenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one.

Molecular Properties

Compound Name7-[(2-chloro-6-fluorophenyl)methoxy]-3-(4-chlorophenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one
PubChem CID78255443
Molecular FormulaC22H19Cl2FO3
Molecular Weight421.30 g/mol
Exact Mass420.07
IUPAC Name7-[(2-chloro-6-fluorophenyl)methoxy]-3-(4-chlorophenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESO=C1C(c2ccc(Cl)cc2)=COC2CC(OCc3c(F)cccc3Cl)CCC12
InChIInChI=1S/C22H19Cl2FO3/c23-14-6-4-13(5-7-14)17-11-28-21-10-15(8-9-16(21)22(17)26)27-12-18-19(24)2-1-3-20(18)25/h1-7,11,15-16,21H,8-10,12H2
InChIKeySDMACAZOJMUTMU-UHFFFAOYSA-N
XLogP5.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.30
LogP ≤ 55.83
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-chlorophenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The IUPAC name of 7-[(2-chloro-6-fluorophenyl)methoxy]-3-(4-chlorophenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one (CID 78255443) is 7-[(2-chloro-6-fluorophenyl)methoxy]-3-(4-chlorophenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one.
What is the SMILES notation for 7-[(2-chloro-6-fluorophenyl)methoxy]-3-(4-chlorophenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The canonical SMILES for 7-[(2-chloro-6-fluorophenyl)methoxy]-3-(4-chlorophenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one is O=C1C(c2ccc(Cl)cc2)=COC2CC(OCc3c(F)cccc3Cl)CCC12.
What is the InChIKey of 7-[(2-chloro-6-fluorophenyl)methoxy]-3-(4-chlorophenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The InChIKey is SDMACAZOJMUTMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2FO3/c23-14-6-4-13(5-7-14)17-11-28-21-10-15(8-9-16(21)22(17)26)27-12-18-19(24)2-1-3-20(18)25/h1-7,11,15-16,21H,8-10,12H2.
What are the key properties of 7-[(2-chloro-6-fluorophenyl)methoxy]-3-(4-chlorophenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one?
7-[(2-chloro-6-fluorophenyl)methoxy]-3-(4-chlorophenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one has a molecular weight of 421.30 g/mol, XLogP of 5.83, 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-chlorophenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one is sourced from PubChem (CID 78255443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).