4-[5-[(3-chloro-4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]-2-methoxyphenol

C16H13ClFN3O3 — CID 155815765

IUPAC4-[5-[(3-chloro-4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]-2-methoxyphenol
SMILESCOc1cc(-c2nnc(CNc3ccc(F)c(Cl)c3)o2)ccc1O
InChIInChI=1S/C16H13ClFN3O3/c1-23-14-6-9(2-5-13(14)22)16-21-20-15(24-16)8-19-10-3-4-12(18)11(17)7-10/h2-7,19,22H,8H2,1H3
InChIKeySCDCCZCTCYYTTG-UHFFFAOYSA-N
MW349.75 g/mol
LogP3.86
Rot. Bonds5

About 4-[5-[(3-chloro-4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]-2-methoxyphenol

4-[5-[(3-chloro-4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]-2-methoxyphenol (PubChem CID 155815765) has the molecular formula C16H13ClFN3O3 and a molecular weight of 349.75 g/mol. Its IUPAC name is 4-[5-[(3-chloro-4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]-2-methoxyphenol.

Molecular Properties

Compound Name4-[5-[(3-chloro-4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]-2-methoxyphenol
PubChem CID155815765
Molecular FormulaC16H13ClFN3O3
Molecular Weight349.75 g/mol
Exact Mass349.06
IUPAC Name4-[5-[(3-chloro-4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]-2-methoxyphenol
SMILESCOc1cc(-c2nnc(CNc3ccc(F)c(Cl)c3)o2)ccc1O
InChIInChI=1S/C16H13ClFN3O3/c1-23-14-6-9(2-5-13(14)22)16-21-20-15(24-16)8-19-10-3-4-12(18)11(17)7-10/h2-7,19,22H,8H2,1H3
InChIKeySCDCCZCTCYYTTG-UHFFFAOYSA-N
XLogP3.86
TPSA80.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.75
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[5-[(3-chloro-4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]-2-methoxyphenol 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 4-[5-[(3-chloro-4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]-2-methoxyphenol?
The IUPAC name of 4-[5-[(3-chloro-4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]-2-methoxyphenol (CID 155815765) is 4-[5-[(3-chloro-4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]-2-methoxyphenol.
What is the SMILES notation for 4-[5-[(3-chloro-4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]-2-methoxyphenol?
The canonical SMILES for 4-[5-[(3-chloro-4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]-2-methoxyphenol is COc1cc(-c2nnc(CNc3ccc(F)c(Cl)c3)o2)ccc1O.
What is the InChIKey of 4-[5-[(3-chloro-4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]-2-methoxyphenol?
The InChIKey is SCDCCZCTCYYTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN3O3/c1-23-14-6-9(2-5-13(14)22)16-21-20-15(24-16)8-19-10-3-4-12(18)11(17)7-10/h2-7,19,22H,8H2,1H3.
What are the key properties of 4-[5-[(3-chloro-4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]-2-methoxyphenol?
4-[5-[(3-chloro-4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]-2-methoxyphenol has a molecular weight of 349.75 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(3-chloro-4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]-2-methoxyphenol is sourced from PubChem (CID 155815765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).