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

C20H17ClN2O5 — CID 8913744

IUPAC[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESCc1ccc(-c2nnc([C@@H](C)OC(=O)c3cc(Cl)c4c(c3)OCCO4)o2)cc1
InChIInChI=1S/C20H17ClN2O5/c1-11-3-5-13(6-4-11)19-23-22-18(28-19)12(2)27-20(24)14-9-15(21)17-16(10-14)25-7-8-26-17/h3-6,9-10,12H,7-8H2,1-2H3/t12-/m1/s1
InChIKeyXRQVXIDZVQXWGF-GFCCVEGCSA-N
MW400.82 g/mol
LogP4.39
Rot. Bonds4

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

[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate (PubChem CID 8913744) has the molecular formula C20H17ClN2O5 and a molecular weight of 400.82 g/mol. Its IUPAC name is [(1R)-1-[5-(4-methylphenyl)-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-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
PubChem CID8913744
Molecular FormulaC20H17ClN2O5
Molecular Weight400.82 g/mol
Exact Mass400.08
IUPAC Name[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESCc1ccc(-c2nnc([C@@H](C)OC(=O)c3cc(Cl)c4c(c3)OCCO4)o2)cc1
InChIInChI=1S/C20H17ClN2O5/c1-11-3-5-13(6-4-11)19-23-22-18(28-19)12(2)27-20(24)14-9-15(21)17-16(10-14)25-7-8-26-17/h3-6,9-10,12H,7-8H2,1-2H3/t12-/m1/s1
InChIKeyXRQVXIDZVQXWGF-GFCCVEGCSA-N
XLogP4.39
TPSA83.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.82
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[(1R)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 8913722
[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-chlorobenzoate
CID 9413145
1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-oxo-4H-1,4-benzoxazine-7-carboxylate
CID 55392975
1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate
CID 43031874
[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] naphthalene-2-carboxylate
CID 9416628
1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl furan-3-carboxylate
CID 46648531
[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-bromobenzoate
CID 9416207
1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-(hydroxymethyl)benzoate
CID 47009407
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 5,6-dichloropyridine-3-carboxylate
CID 8873119
[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-hydroxy-4-methylbenzoate
CID 8548817
[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-nitrobenzoate
CID 9414989
1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-chloropyridine-3-carboxylate
CID 46824119

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[5-(4-methylphenyl)-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-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate (CID 8913744) is [(1R)-1-[5-(4-methylphenyl)-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-methylphenyl)-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-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate is Cc1ccc(-c2nnc([C@@H](C)OC(=O)c3cc(Cl)c4c(c3)OCCO4)o2)cc1.
What is the InChIKey of [(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The InChIKey is XRQVXIDZVQXWGF-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H17ClN2O5/c1-11-3-5-13(6-4-11)19-23-22-18(28-19)12(2)27-20(24)14-9-15(21)17-16(10-14)25-7-8-26-17/h3-6,9-10,12H,7-8H2,1-2H3/t12-/m1/s1.
What are the key properties of [(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate has a molecular weight of 400.82 g/mol, XLogP of 4.39, 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-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate is sourced from PubChem (CID 8913744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).