[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,5-dimethylfuran-3-carboxylate

C16H13BrN2O4 — CID 16531522

IUPAC[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,5-dimethylfuran-3-carboxylate
SMILESCc1cc(C(=O)OCc2nnc(-c3ccc(Br)cc3)o2)c(C)o1
InChIInChI=1S/C16H13BrN2O4/c1-9-7-13(10(2)22-9)16(20)21-8-14-18-19-15(23-14)11-3-5-12(17)6-4-11/h3-7H,8H2,1-2H3
InChIKeyPXUKQCWBYFKGDA-UHFFFAOYSA-N
MW377.19 g/mol
LogP4.07
Rot. Bonds4

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

[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,5-dimethylfuran-3-carboxylate (PubChem CID 16531522) has the molecular formula C16H13BrN2O4 and a molecular weight of 377.19 g/mol. Its IUPAC name is [5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,5-dimethylfuran-3-carboxylate.

Molecular Properties

Compound Name[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,5-dimethylfuran-3-carboxylate
PubChem CID16531522
Molecular FormulaC16H13BrN2O4
Molecular Weight377.19 g/mol
Exact Mass376.01
IUPAC Name[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,5-dimethylfuran-3-carboxylate
SMILESCc1cc(C(=O)OCc2nnc(-c3ccc(Br)cc3)o2)c(C)o1
InChIInChI=1S/C16H13BrN2O4/c1-9-7-13(10(2)22-9)16(20)21-8-14-18-19-15(23-14)11-3-5-12(17)6-4-11/h3-7H,8H2,1-2H3
InChIKeyPXUKQCWBYFKGDA-UHFFFAOYSA-N
XLogP4.07
TPSA78.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.19
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,5-dimethylfuran-3-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

[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl naphthalene-1-carboxylate
CID 7377254
[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-ethoxybenzoate
CID 16523857
[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,3-dichlorobenzoate
CID 16523111
2-O-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 16508525
[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(phenoxymethyl)benzoate
CID 16520769
[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-cyanobenzoate
CID 16522650
[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-ethoxy-3-methoxybenzoate
CID 16516095
[2-(4-bromophenyl)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 2584960
[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate
CID 16604534
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-bromobenzoate
CID 2642860
[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 2,3-dimethylquinoxaline-6-carboxylate
CID 2996247
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,3-dimethylbenzoate
CID 7968212

Frequently Asked Questions

What is the IUPAC name of [5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,5-dimethylfuran-3-carboxylate?
The IUPAC name of [5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,5-dimethylfuran-3-carboxylate (CID 16531522) is [5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,5-dimethylfuran-3-carboxylate.
What is the SMILES notation for [5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,5-dimethylfuran-3-carboxylate?
The canonical SMILES for [5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,5-dimethylfuran-3-carboxylate is Cc1cc(C(=O)OCc2nnc(-c3ccc(Br)cc3)o2)c(C)o1.
What is the InChIKey of [5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,5-dimethylfuran-3-carboxylate?
The InChIKey is PXUKQCWBYFKGDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O4/c1-9-7-13(10(2)22-9)16(20)21-8-14-18-19-15(23-14)11-3-5-12(17)6-4-11/h3-7H,8H2,1-2H3.
What are the key properties of [5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,5-dimethylfuran-3-carboxylate?
[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,5-dimethylfuran-3-carboxylate has a molecular weight of 377.19 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,5-dimethylfuran-3-carboxylate is sourced from PubChem (CID 16531522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).