1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-bromo-5-methoxy-4-propoxybenzoate

C22H23BrN2O5 — CID 46824605

IUPAC1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-bromo-5-methoxy-4-propoxybenzoate
SMILESCCCOc1c(Br)cc(C(=O)OC(C)c2nnc(-c3ccc(C)cc3)o2)cc1OC
InChIInChI=1S/C22H23BrN2O5/c1-5-10-28-19-17(23)11-16(12-18(19)27-4)22(26)29-14(3)20-24-25-21(30-20)15-8-6-13(2)7-9-15/h6-9,11-12,14H,5,10H2,1-4H3
InChIKeyDKRZLKXFUTUGRM-UHFFFAOYSA-N
MW475.34 g/mol
LogP5.52
Rot. Bonds8

About 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-bromo-5-methoxy-4-propoxybenzoate

1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-bromo-5-methoxy-4-propoxybenzoate (PubChem CID 46824605) has the molecular formula C22H23BrN2O5 and a molecular weight of 475.34 g/mol. Its IUPAC name is 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-bromo-5-methoxy-4-propoxybenzoate.

Molecular Properties

Compound Name1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-bromo-5-methoxy-4-propoxybenzoate
PubChem CID46824605
Molecular FormulaC22H23BrN2O5
Molecular Weight475.34 g/mol
Exact Mass474.08
IUPAC Name1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-bromo-5-methoxy-4-propoxybenzoate
SMILESCCCOc1c(Br)cc(C(=O)OC(C)c2nnc(-c3ccc(C)cc3)o2)cc1OC
InChIInChI=1S/C22H23BrN2O5/c1-5-10-28-19-17(23)11-16(12-18(19)27-4)22(26)29-14(3)20-24-25-21(30-20)15-8-6-13(2)7-9-15/h6-9,11-12,14H,5,10H2,1-4H3
InChIKeyDKRZLKXFUTUGRM-UHFFFAOYSA-N
XLogP5.52
TPSA83.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.34
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-bromo-5-methoxy-4-propoxybenzoate?
The IUPAC name of 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-bromo-5-methoxy-4-propoxybenzoate (CID 46824605) is 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-bromo-5-methoxy-4-propoxybenzoate.
What is the SMILES notation for 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-bromo-5-methoxy-4-propoxybenzoate?
The canonical SMILES for 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-bromo-5-methoxy-4-propoxybenzoate is CCCOc1c(Br)cc(C(=O)OC(C)c2nnc(-c3ccc(C)cc3)o2)cc1OC.
What is the InChIKey of 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-bromo-5-methoxy-4-propoxybenzoate?
The InChIKey is DKRZLKXFUTUGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN2O5/c1-5-10-28-19-17(23)11-16(12-18(19)27-4)22(26)29-14(3)20-24-25-21(30-20)15-8-6-13(2)7-9-15/h6-9,11-12,14H,5,10H2,1-4H3.
What are the key properties of 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-bromo-5-methoxy-4-propoxybenzoate?
1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-bromo-5-methoxy-4-propoxybenzoate has a molecular weight of 475.34 g/mol, XLogP of 5.52, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-bromo-5-methoxy-4-propoxybenzoate is sourced from PubChem (CID 46824605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).