6-[(6-chloro-4H-1,3-benzodioxin-8-yl)methoxy]-3-(4-fluorophenyl)-1,2-benzoxazole

C22H15ClFNO4 — CID 39352056

IUPAC6-[(6-chloro-4H-1,3-benzodioxin-8-yl)methoxy]-3-(4-fluorophenyl)-1,2-benzoxazole
SMILESFc1ccc(-c2noc3cc(OCc4cc(Cl)cc5c4OCOC5)ccc23)cc1
InChIInChI=1S/C22H15ClFNO4/c23-16-7-14-10-26-12-28-22(14)15(8-16)11-27-18-5-6-19-20(9-18)29-25-21(19)13-1-3-17(24)4-2-13/h1-9H,10-12H2
InChIKeyHFJHYYWKEQVTSV-UHFFFAOYSA-N
MW411.82 g/mol
LogP5.73
Rot. Bonds4

About 6-[(6-chloro-4H-1,3-benzodioxin-8-yl)methoxy]-3-(4-fluorophenyl)-1,2-benzoxazole

6-[(6-chloro-4H-1,3-benzodioxin-8-yl)methoxy]-3-(4-fluorophenyl)-1,2-benzoxazole (PubChem CID 39352056) has the molecular formula C22H15ClFNO4 and a molecular weight of 411.82 g/mol. Its IUPAC name is 6-[(6-chloro-4H-1,3-benzodioxin-8-yl)methoxy]-3-(4-fluorophenyl)-1,2-benzoxazole.

Molecular Properties

Compound Name6-[(6-chloro-4H-1,3-benzodioxin-8-yl)methoxy]-3-(4-fluorophenyl)-1,2-benzoxazole
PubChem CID39352056
Molecular FormulaC22H15ClFNO4
Molecular Weight411.82 g/mol
Exact Mass411.07
IUPAC Name6-[(6-chloro-4H-1,3-benzodioxin-8-yl)methoxy]-3-(4-fluorophenyl)-1,2-benzoxazole
SMILESFc1ccc(-c2noc3cc(OCc4cc(Cl)cc5c4OCOC5)ccc23)cc1
InChIInChI=1S/C22H15ClFNO4/c23-16-7-14-10-26-12-28-22(14)15(8-16)11-27-18-5-6-19-20(9-18)29-25-21(19)13-1-3-17(24)4-2-13/h1-9H,10-12H2
InChIKeyHFJHYYWKEQVTSV-UHFFFAOYSA-N
XLogP5.73
TPSA53.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.82
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-{4-[3-(3-Phenyl-7-propyl-benzo[d]isoxazol-6-yloxy)-propoxy]-phenyl}-propionic acid
CID 17894227
2-(4-(3-(3-Phenyl-7-propylbenzo[d]isoxazol-6-yloxy)propoxy)phenyl)acetic acid
CID 18702001
(E)-3-{4-[3-(3-Phenyl-7-propyl-benzo[d]isoxazol-6-yloxy)-propoxy]-phenyl}-acrylic acid
CID 44384407
2-(3-Chloro-4-(3-(7-propyl-3-(trifluoromethyl)benzo[d]isoxazol-6-yloxy)propoxy)phenyl)acetic acid
CID 44411653
3-(5-Chloro-2,4-dimethoxyphenyl)-6-methoxy-1,2-benzoxazole
CID 24768274
3-{2-[3-(3-Phenyl-7-propyl-benzo[d]isoxazol-6-yloxy)-propoxy]-phenyl}-propionic acid
CID 44384408
((7-Chloro-3-(2-fluorophenyl)-1,2-benzisoxazol-6-yl)oxy)acetic acid
CID 194453
{[7-Chloro-3-(4-fluorophenyl)-1,2-benzisoxazol-6-yl]oxy}acetic acid
CID 13015709
Ethyl{[7-chloro-3-(2-fluorophenyl)-1,2-benzisoxazol-6-yl]oxy}acetate
CID 13015713
2-[[7-Chloro-3-(3-fluorophenyl)-1,2-benzoxazol-6-yl]oxy]acetic acid
CID 13015757
2-[[7-Chloro-3-(2,4-difluorophenyl)-1,2-benzoxazol-6-yl]oxy]acetic acid
CID 13015758
{[7-Chloro-3-(2,3-difluorophenyl)-1,2-benzisoxazol-6-yl]oxy}acetic acid
CID 13015760

Frequently Asked Questions

What is the IUPAC name of 6-[(6-chloro-4H-1,3-benzodioxin-8-yl)methoxy]-3-(4-fluorophenyl)-1,2-benzoxazole?
The IUPAC name of 6-[(6-chloro-4H-1,3-benzodioxin-8-yl)methoxy]-3-(4-fluorophenyl)-1,2-benzoxazole (CID 39352056) is 6-[(6-chloro-4H-1,3-benzodioxin-8-yl)methoxy]-3-(4-fluorophenyl)-1,2-benzoxazole.
What is the SMILES notation for 6-[(6-chloro-4H-1,3-benzodioxin-8-yl)methoxy]-3-(4-fluorophenyl)-1,2-benzoxazole?
The canonical SMILES for 6-[(6-chloro-4H-1,3-benzodioxin-8-yl)methoxy]-3-(4-fluorophenyl)-1,2-benzoxazole is Fc1ccc(-c2noc3cc(OCc4cc(Cl)cc5c4OCOC5)ccc23)cc1.
What is the InChIKey of 6-[(6-chloro-4H-1,3-benzodioxin-8-yl)methoxy]-3-(4-fluorophenyl)-1,2-benzoxazole?
The InChIKey is HFJHYYWKEQVTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClFNO4/c23-16-7-14-10-26-12-28-22(14)15(8-16)11-27-18-5-6-19-20(9-18)29-25-21(19)13-1-3-17(24)4-2-13/h1-9H,10-12H2.
What are the key properties of 6-[(6-chloro-4H-1,3-benzodioxin-8-yl)methoxy]-3-(4-fluorophenyl)-1,2-benzoxazole?
6-[(6-chloro-4H-1,3-benzodioxin-8-yl)methoxy]-3-(4-fluorophenyl)-1,2-benzoxazole has a molecular weight of 411.82 g/mol, XLogP of 5.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6-chloro-4H-1,3-benzodioxin-8-yl)methoxy]-3-(4-fluorophenyl)-1,2-benzoxazole is sourced from PubChem (CID 39352056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).