(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3-bromo-5-methoxy-4-propoxybenzoate

C20H19BrN2O5 — CID 29406275

IUPAC(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3-bromo-5-methoxy-4-propoxybenzoate
SMILESCCCOc1c(Br)cc(C(=O)OCc2nc(-c3ccccc3)no2)cc1OC
InChIInChI=1S/C20H19BrN2O5/c1-3-9-26-18-15(21)10-14(11-16(18)25-2)20(24)27-12-17-22-19(23-28-17)13-7-5-4-6-8-13/h4-8,10-11H,3,9,12H2,1-2H3
InChIKeyVMFCCYULSVJYAO-UHFFFAOYSA-N
MW447.29 g/mol
LogP4.65
Rot. Bonds8

About (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3-bromo-5-methoxy-4-propoxybenzoate

(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3-bromo-5-methoxy-4-propoxybenzoate (PubChem CID 29406275) has the molecular formula C20H19BrN2O5 and a molecular weight of 447.29 g/mol. Its IUPAC name is (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3-bromo-5-methoxy-4-propoxybenzoate.

Molecular Properties

Compound Name(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3-bromo-5-methoxy-4-propoxybenzoate
PubChem CID29406275
Molecular FormulaC20H19BrN2O5
Molecular Weight447.29 g/mol
Exact Mass446.05
IUPAC Name(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3-bromo-5-methoxy-4-propoxybenzoate
SMILESCCCOc1c(Br)cc(C(=O)OCc2nc(-c3ccccc3)no2)cc1OC
InChIInChI=1S/C20H19BrN2O5/c1-3-9-26-18-15(21)10-14(11-16(18)25-2)20(24)27-12-17-22-19(23-28-17)13-7-5-4-6-8-13/h4-8,10-11H,3,9,12H2,1-2H3
InChIKeyVMFCCYULSVJYAO-UHFFFAOYSA-N
XLogP4.65
TPSA83.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.29
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-bromo-5-methoxy-4-propoxybenzoate
CID 35794749
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-chloro-4-ethoxy-5-methoxybenzoate
CID 9459048
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-bromobenzoate
CID 29170471
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3,4-dimethoxybenzoate
CID 40747862
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-ethoxybenzoate
CID 8607847
3-bromo-5-methoxy-4-propoxybenzoic acid
CID 2414285
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-ethoxy-3-methoxybenzoate
CID 16516071
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methoxybenzoate
CID 9011220
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3,4-dichlorobenzoate
CID 7864870
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-chloro-4,5-dimethoxybenzoate
CID 7681084
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl furan-3-carboxylate
CID 26985153
[5-(dimethylsulfamoyl)furan-2-yl]methyl 3-bromo-5-methoxy-4-propoxybenzoate
CID 55730566

Frequently Asked Questions

What is the IUPAC name of (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3-bromo-5-methoxy-4-propoxybenzoate?
The IUPAC name of (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3-bromo-5-methoxy-4-propoxybenzoate (CID 29406275) is (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3-bromo-5-methoxy-4-propoxybenzoate.
What is the SMILES notation for (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3-bromo-5-methoxy-4-propoxybenzoate?
The canonical SMILES for (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3-bromo-5-methoxy-4-propoxybenzoate is CCCOc1c(Br)cc(C(=O)OCc2nc(-c3ccccc3)no2)cc1OC.
What is the InChIKey of (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3-bromo-5-methoxy-4-propoxybenzoate?
The InChIKey is VMFCCYULSVJYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O5/c1-3-9-26-18-15(21)10-14(11-16(18)25-2)20(24)27-12-17-22-19(23-28-17)13-7-5-4-6-8-13/h4-8,10-11H,3,9,12H2,1-2H3.
What are the key properties of (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3-bromo-5-methoxy-4-propoxybenzoate?
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3-bromo-5-methoxy-4-propoxybenzoate has a molecular weight of 447.29 g/mol, XLogP of 4.65, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3-bromo-5-methoxy-4-propoxybenzoate is sourced from PubChem (CID 29406275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).