methyl 2-fluoro-4-[5-[4-(2-methoxy-3-pyridinyl)-3-methylphenyl]-1,2,4-oxadiazol-3-yl]benzoate

C23H18FN3O4 — CID 67529432

IUPACmethyl 2-fluoro-4-[5-[4-(2-methoxy-3-pyridinyl)-3-methylphenyl]-1,2,4-oxadiazol-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2noc(-c3ccc(-c4cccnc4OC)c(C)c3)n2)cc1F
InChIInChI=1S/C23H18FN3O4/c1-13-11-15(7-8-16(13)17-5-4-10-25-22(17)29-2)21-26-20(27-31-21)14-6-9-18(19(24)12-14)23(28)30-3/h4-12H,1-3H3
InChIKeyPTLVDFKTJLTHDM-UHFFFAOYSA-N
MW419.41 g/mol
LogP4.71
Rot. Bonds5

About methyl 2-fluoro-4-[5-[4-(2-methoxy-3-pyridinyl)-3-methylphenyl]-1,2,4-oxadiazol-3-yl]benzoate

methyl 2-fluoro-4-[5-[4-(2-methoxy-3-pyridinyl)-3-methylphenyl]-1,2,4-oxadiazol-3-yl]benzoate (PubChem CID 67529432) has the molecular formula C23H18FN3O4 and a molecular weight of 419.41 g/mol. Its IUPAC name is methyl 2-fluoro-4-[5-[4-(2-methoxy-3-pyridinyl)-3-methylphenyl]-1,2,4-oxadiazol-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-4-[5-[4-(2-methoxy-3-pyridinyl)-3-methylphenyl]-1,2,4-oxadiazol-3-yl]benzoate
PubChem CID67529432
Molecular FormulaC23H18FN3O4
Molecular Weight419.41 g/mol
Exact Mass419.13
IUPAC Namemethyl 2-fluoro-4-[5-[4-(2-methoxy-3-pyridinyl)-3-methylphenyl]-1,2,4-oxadiazol-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2noc(-c3ccc(-c4cccnc4OC)c(C)c3)n2)cc1F
InChIInChI=1S/C23H18FN3O4/c1-13-11-15(7-8-16(13)17-5-4-10-25-22(17)29-2)21-26-20(27-31-21)14-6-9-18(19(24)12-14)23(28)30-3/h4-12H,1-3H3
InChIKeyPTLVDFKTJLTHDM-UHFFFAOYSA-N
XLogP4.71
TPSA87.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.41
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-fluoro-4-[5-[4-(2-methoxy-3-pyridinyl)-3-methylphenyl]-1,2,4-oxadiazol-3-yl]benzoate 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 methyl 2-fluoro-4-[5-[4-(2-methoxy-3-pyridinyl)-3-methylphenyl]-1,2,4-oxadiazol-3-yl]benzoate?
The IUPAC name of methyl 2-fluoro-4-[5-[4-(2-methoxy-3-pyridinyl)-3-methylphenyl]-1,2,4-oxadiazol-3-yl]benzoate (CID 67529432) is methyl 2-fluoro-4-[5-[4-(2-methoxy-3-pyridinyl)-3-methylphenyl]-1,2,4-oxadiazol-3-yl]benzoate.
What is the SMILES notation for methyl 2-fluoro-4-[5-[4-(2-methoxy-3-pyridinyl)-3-methylphenyl]-1,2,4-oxadiazol-3-yl]benzoate?
The canonical SMILES for methyl 2-fluoro-4-[5-[4-(2-methoxy-3-pyridinyl)-3-methylphenyl]-1,2,4-oxadiazol-3-yl]benzoate is COC(=O)c1ccc(-c2noc(-c3ccc(-c4cccnc4OC)c(C)c3)n2)cc1F.
What is the InChIKey of methyl 2-fluoro-4-[5-[4-(2-methoxy-3-pyridinyl)-3-methylphenyl]-1,2,4-oxadiazol-3-yl]benzoate?
The InChIKey is PTLVDFKTJLTHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN3O4/c1-13-11-15(7-8-16(13)17-5-4-10-25-22(17)29-2)21-26-20(27-31-21)14-6-9-18(19(24)12-14)23(28)30-3/h4-12H,1-3H3.
What are the key properties of methyl 2-fluoro-4-[5-[4-(2-methoxy-3-pyridinyl)-3-methylphenyl]-1,2,4-oxadiazol-3-yl]benzoate?
methyl 2-fluoro-4-[5-[4-(2-methoxy-3-pyridinyl)-3-methylphenyl]-1,2,4-oxadiazol-3-yl]benzoate has a molecular weight of 419.41 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-4-[5-[4-(2-methoxy-3-pyridinyl)-3-methylphenyl]-1,2,4-oxadiazol-3-yl]benzoate is sourced from PubChem (CID 67529432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).