2-(5-bromo-2-hexoxyphenyl)-5-(chloromethyl)-1,3,4-oxadiazole

C15H18BrClN2O2 — CID 54852793

IUPAC2-(5-bromo-2-hexoxyphenyl)-5-(chloromethyl)-1,3,4-oxadiazole
SMILESCCCCCCOc1ccc(Br)cc1-c1nnc(CCl)o1
InChIInChI=1S/C15H18BrClN2O2/c1-2-3-4-5-8-20-13-7-6-11(16)9-12(13)15-19-18-14(10-17)21-15/h6-7,9H,2-5,8,10H2,1H3
InChIKeyZTVAMRNESQRDAI-UHFFFAOYSA-N
MW373.68 g/mol
LogP5.20
Rot. Bonds8

About 2-(5-bromo-2-hexoxyphenyl)-5-(chloromethyl)-1,3,4-oxadiazole

2-(5-bromo-2-hexoxyphenyl)-5-(chloromethyl)-1,3,4-oxadiazole (PubChem CID 54852793) has the molecular formula C15H18BrClN2O2 and a molecular weight of 373.68 g/mol. Its IUPAC name is 2-(5-bromo-2-hexoxyphenyl)-5-(chloromethyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(5-bromo-2-hexoxyphenyl)-5-(chloromethyl)-1,3,4-oxadiazole
PubChem CID54852793
Molecular FormulaC15H18BrClN2O2
Molecular Weight373.68 g/mol
Exact Mass372.02
IUPAC Name2-(5-bromo-2-hexoxyphenyl)-5-(chloromethyl)-1,3,4-oxadiazole
SMILESCCCCCCOc1ccc(Br)cc1-c1nnc(CCl)o1
InChIInChI=1S/C15H18BrClN2O2/c1-2-3-4-5-8-20-13-7-6-11(16)9-12(13)15-19-18-14(10-17)21-15/h6-7,9H,2-5,8,10H2,1H3
InChIKeyZTVAMRNESQRDAI-UHFFFAOYSA-N
XLogP5.20
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.68
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-(5-bromo-2-hexoxyphenyl)-5-(chloromethyl)-1,3,4-oxadiazole 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

2-(5-bromo-2-ethoxyphenyl)-5-(chloromethyl)-1,3,4-oxadiazole
CID 54852853
2-(5-bromo-2-propan-2-yloxyphenyl)-5-(chloromethyl)-1,3,4-oxadiazole
CID 54852458
2-(5-bromo-2-methoxyphenyl)-5-ethyl-1,3,4-oxadiazole
CID 82184372
2-(4-butoxy-3-methoxyphenyl)-5-(chloromethyl)-1,3,4-oxadiazole
CID 16769325
2,4-dibromo-1-heptoxybenzene
CID 101293515
2,4-dibromo-1-octoxybenzene
CID 101293529
5-bromo-2-hexoxyaniline
CID 28994958
5-bromo-2-nonoxybenzoic acid
CID 43129492
1-(5-bromo-2-nonoxyphenyl)ethanol
CID 63533540
(1R)-1-(5-bromo-2-nonoxyphenyl)ethanol
CID 63532943
(1S)-1-(5-bromo-2-nonoxyphenyl)ethanol
CID 78944591
2-(5-hexoxy-4-methyl-2-pentoxyphenyl)-5-methyl-1,3,4-oxadiazole
CID 20764472

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-hexoxyphenyl)-5-(chloromethyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(5-bromo-2-hexoxyphenyl)-5-(chloromethyl)-1,3,4-oxadiazole (CID 54852793) is 2-(5-bromo-2-hexoxyphenyl)-5-(chloromethyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(5-bromo-2-hexoxyphenyl)-5-(chloromethyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(5-bromo-2-hexoxyphenyl)-5-(chloromethyl)-1,3,4-oxadiazole is CCCCCCOc1ccc(Br)cc1-c1nnc(CCl)o1.
What is the InChIKey of 2-(5-bromo-2-hexoxyphenyl)-5-(chloromethyl)-1,3,4-oxadiazole?
The InChIKey is ZTVAMRNESQRDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrClN2O2/c1-2-3-4-5-8-20-13-7-6-11(16)9-12(13)15-19-18-14(10-17)21-15/h6-7,9H,2-5,8,10H2,1H3.
What are the key properties of 2-(5-bromo-2-hexoxyphenyl)-5-(chloromethyl)-1,3,4-oxadiazole?
2-(5-bromo-2-hexoxyphenyl)-5-(chloromethyl)-1,3,4-oxadiazole has a molecular weight of 373.68 g/mol, XLogP of 5.20, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-hexoxyphenyl)-5-(chloromethyl)-1,3,4-oxadiazole is sourced from PubChem (CID 54852793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).