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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).