2-(chloromethyl)-5-(3-methoxy-4-phenylmethoxyphenyl)-1,3,4-oxadiazole

C17H15ClN2O3 — CID 46944561

IUPAC2-(chloromethyl)-5-(3-methoxy-4-phenylmethoxyphenyl)-1,3,4-oxadiazole
SMILESCOc1cc(-c2nnc(CCl)o2)ccc1OCc1ccccc1
InChIInChI=1S/C17H15ClN2O3/c1-21-15-9-13(17-20-19-16(10-18)23-17)7-8-14(15)22-11-12-5-3-2-4-6-12/h2-9H,10-11H2,1H3
InChIKeyWMIGPLSAQZYFHT-UHFFFAOYSA-N
MW330.77 g/mol
LogP4.06
Rot. Bonds6

About 2-(chloromethyl)-5-(3-methoxy-4-phenylmethoxyphenyl)-1,3,4-oxadiazole

2-(chloromethyl)-5-(3-methoxy-4-phenylmethoxyphenyl)-1,3,4-oxadiazole (PubChem CID 46944561) has the molecular formula C17H15ClN2O3 and a molecular weight of 330.77 g/mol. Its IUPAC name is 2-(chloromethyl)-5-(3-methoxy-4-phenylmethoxyphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(chloromethyl)-5-(3-methoxy-4-phenylmethoxyphenyl)-1,3,4-oxadiazole
PubChem CID46944561
Molecular FormulaC17H15ClN2O3
Molecular Weight330.77 g/mol
Exact Mass330.08
IUPAC Name2-(chloromethyl)-5-(3-methoxy-4-phenylmethoxyphenyl)-1,3,4-oxadiazole
SMILESCOc1cc(-c2nnc(CCl)o2)ccc1OCc1ccccc1
InChIInChI=1S/C17H15ClN2O3/c1-21-15-9-13(17-20-19-16(10-18)23-17)7-8-14(15)22-11-12-5-3-2-4-6-12/h2-9H,10-11H2,1H3
InChIKeyWMIGPLSAQZYFHT-UHFFFAOYSA-N
XLogP4.06
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.77
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-butoxy-3-methoxyphenyl)-5-(chloromethyl)-1,3,4-oxadiazole
CID 16769325
2-(3,4-dimethoxyphenyl)-5-(phenoxymethyl)-1,3,4-oxadiazole
CID 17384873
2-(chloromethyl)-5-(4-fluoro-3-methoxyphenyl)-1,3,4-oxadiazole
CID 81283796
N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-phenylethanamine
CID 110653110
2-(chloromethyl)-5-[2-(3,4-dimethoxyphenyl)quinolin-4-yl]-1,3,4-oxadiazole
CID 2113079
5-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-1,3,4-oxadiazol-2-amine
CID 91681821
2-[(Z)-1-chloro-2-(3-methoxy-4-phenylmethoxyphenyl)ethenyl]-5-phenyl-1,3,4-oxadiazole
CID 9447328
2-(3,4-dimethoxyphenyl)-5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazole
CID 110655896
2,5-bis(3-methoxy-4-phenylmethoxyphenyl)-3,4-bis(2-methylpropyl)furan
CID 19049290
5-(3-methoxy-4-phenylmethoxyphenyl)-2H-tetrazole
CID 863210
2-[(2-methoxy-4-methylphenoxy)methyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 110655620
2-(3,4-dimethoxyphenyl)-5-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 92645083

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-5-(3-methoxy-4-phenylmethoxyphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(chloromethyl)-5-(3-methoxy-4-phenylmethoxyphenyl)-1,3,4-oxadiazole (CID 46944561) is 2-(chloromethyl)-5-(3-methoxy-4-phenylmethoxyphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(chloromethyl)-5-(3-methoxy-4-phenylmethoxyphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(chloromethyl)-5-(3-methoxy-4-phenylmethoxyphenyl)-1,3,4-oxadiazole is COc1cc(-c2nnc(CCl)o2)ccc1OCc1ccccc1.
What is the InChIKey of 2-(chloromethyl)-5-(3-methoxy-4-phenylmethoxyphenyl)-1,3,4-oxadiazole?
The InChIKey is WMIGPLSAQZYFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O3/c1-21-15-9-13(17-20-19-16(10-18)23-17)7-8-14(15)22-11-12-5-3-2-4-6-12/h2-9H,10-11H2,1H3.
What are the key properties of 2-(chloromethyl)-5-(3-methoxy-4-phenylmethoxyphenyl)-1,3,4-oxadiazole?
2-(chloromethyl)-5-(3-methoxy-4-phenylmethoxyphenyl)-1,3,4-oxadiazole has a molecular weight of 330.77 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-(3-methoxy-4-phenylmethoxyphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 46944561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).