[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,6-dimethoxybenzoate

C18H15BrN2O5 — CID 4829023

IUPAC[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,6-dimethoxybenzoate
SMILESCOc1cccc(OC)c1C(=O)OCc1nnc(-c2ccccc2Br)o1
InChIInChI=1S/C18H15BrN2O5/c1-23-13-8-5-9-14(24-2)16(13)18(22)25-10-15-20-21-17(26-15)11-6-3-4-7-12(11)19/h3-9H,10H2,1-2H3
InChIKeyRXRQHICNMDADRA-UHFFFAOYSA-N
MW419.23 g/mol
LogP3.87
Rot. Bonds6

About [5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,6-dimethoxybenzoate

[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,6-dimethoxybenzoate (PubChem CID 4829023) has the molecular formula C18H15BrN2O5 and a molecular weight of 419.23 g/mol. Its IUPAC name is [5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,6-dimethoxybenzoate.

Molecular Properties

Compound Name[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,6-dimethoxybenzoate
PubChem CID4829023
Molecular FormulaC18H15BrN2O5
Molecular Weight419.23 g/mol
Exact Mass418.02
IUPAC Name[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,6-dimethoxybenzoate
SMILESCOc1cccc(OC)c1C(=O)OCc1nnc(-c2ccccc2Br)o1
InChIInChI=1S/C18H15BrN2O5/c1-23-13-8-5-9-14(24-2)16(13)18(22)25-10-15-20-21-17(26-15)11-6-3-4-7-12(11)19/h3-9H,10H2,1-2H3
InChIKeyRXRQHICNMDADRA-UHFFFAOYSA-N
XLogP3.87
TPSA83.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.23
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl benzoate
CID 2516937
[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(diethylamino)benzoate
CID 2514905
[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl (3R)-3-phenylbutanoate
CID 7265880
[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-methylquinoline-4-carboxylate
CID 2484445
[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-ethyl-4-methylthiophene-2-carboxylate
CID 7972831
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-bromo-4-methoxybenzoate
CID 8875963
[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-nitrothiophene-2-carboxylate
CID 2613317
2-(2-bromophenyl)-5-[(3,5-dimethoxyphenoxy)methyl]-1,3,4-oxadiazole
CID 7713933
[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553654
[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-cyclopentylpropanoate
CID 4857212
[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7970402
2-(2-bromophenyl)-5-[(2-nitrophenoxy)methyl]-1,3,4-oxadiazole
CID 7894357

Frequently Asked Questions

What is the IUPAC name of [5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,6-dimethoxybenzoate?
The IUPAC name of [5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,6-dimethoxybenzoate (CID 4829023) is [5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,6-dimethoxybenzoate.
What is the SMILES notation for [5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,6-dimethoxybenzoate?
The canonical SMILES for [5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,6-dimethoxybenzoate is COc1cccc(OC)c1C(=O)OCc1nnc(-c2ccccc2Br)o1.
What is the InChIKey of [5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,6-dimethoxybenzoate?
The InChIKey is RXRQHICNMDADRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN2O5/c1-23-13-8-5-9-14(24-2)16(13)18(22)25-10-15-20-21-17(26-15)11-6-3-4-7-12(11)19/h3-9H,10H2,1-2H3.
What are the key properties of [5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,6-dimethoxybenzoate?
[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,6-dimethoxybenzoate has a molecular weight of 419.23 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,6-dimethoxybenzoate is sourced from PubChem (CID 4829023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).