[(1R)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate

C19H14ClFN2O5 — CID 8913722

IUPAC[(1R)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESC[C@@H](OC(=O)c1cc(Cl)c2c(c1)OCCO2)c1nnc(-c2ccc(F)cc2)o1
InChIInChI=1S/C19H14ClFN2O5/c1-10(17-22-23-18(28-17)11-2-4-13(21)5-3-11)27-19(24)12-8-14(20)16-15(9-12)25-6-7-26-16/h2-5,8-10H,6-7H2,1H3/t10-/m1/s1
InChIKeyLJUMUWNZMMWQMI-SNVBAGLBSA-N
MW404.78 g/mol
LogP4.22
Rot. Bonds4

About [(1R)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate

[(1R)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate (PubChem CID 8913722) has the molecular formula C19H14ClFN2O5 and a molecular weight of 404.78 g/mol. Its IUPAC name is [(1R)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate.

Molecular Properties

Compound Name[(1R)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
PubChem CID8913722
Molecular FormulaC19H14ClFN2O5
Molecular Weight404.78 g/mol
Exact Mass404.06
IUPAC Name[(1R)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESC[C@@H](OC(=O)c1cc(Cl)c2c(c1)OCCO2)c1nnc(-c2ccc(F)cc2)o1
InChIInChI=1S/C19H14ClFN2O5/c1-10(17-22-23-18(28-17)11-2-4-13(21)5-3-11)27-19(24)12-8-14(20)16-15(9-12)25-6-7-26-16/h2-5,8-10H,6-7H2,1H3/t10-/m1/s1
InChIKeyLJUMUWNZMMWQMI-SNVBAGLBSA-N
XLogP4.22
TPSA83.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.78
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(1R)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 8913744
[(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-propan-2-ylbenzoate
CID 9417146
[(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-chlorobenzoate
CID 9412590
[(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-bromobenzoate
CID 9416196
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-chloro-4-fluorobenzoate
CID 8937352
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-chloro-4-fluorobenzoate
CID 9342995
[(1R)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-chloropyridine-3-carboxylate
CID 9415797
1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-oxo-4H-1,4-benzoxazine-7-carboxylate
CID 55392975
[(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-methylthiophene-2-carboxylate
CID 9415018
[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-chlorobenzoate
CID 9413145
[(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 41079120
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 5,6-dichloropyridine-3-carboxylate
CID 8873119

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The IUPAC name of [(1R)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate (CID 8913722) is [(1R)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate.
What is the SMILES notation for [(1R)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The canonical SMILES for [(1R)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate is C[C@@H](OC(=O)c1cc(Cl)c2c(c1)OCCO2)c1nnc(-c2ccc(F)cc2)o1.
What is the InChIKey of [(1R)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The InChIKey is LJUMUWNZMMWQMI-SNVBAGLBSA-N. The full InChI is InChI=1S/C19H14ClFN2O5/c1-10(17-22-23-18(28-17)11-2-4-13(21)5-3-11)27-19(24)12-8-14(20)16-15(9-12)25-6-7-26-16/h2-5,8-10H,6-7H2,1H3/t10-/m1/s1.
What are the key properties of [(1R)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
[(1R)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate has a molecular weight of 404.78 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate is sourced from PubChem (CID 8913722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).