2,5-bis[4-(chloromethyl)-2,5-dimethoxyphenyl]-1,3,4-oxadiazole

C20H20Cl2N2O5 — CID 86085980

IUPAC2,5-bis[4-(chloromethyl)-2,5-dimethoxyphenyl]-1,3,4-oxadiazole
SMILESCOc1cc(-c2nnc(-c3cc(OC)c(CCl)cc3OC)o2)c(OC)cc1CCl
InChIInChI=1S/C20H20Cl2N2O5/c1-25-15-7-13(17(27-3)5-11(15)9-21)19-23-24-20(29-19)14-8-16(26-2)12(10-22)6-18(14)28-4/h5-8H,9-10H2,1-4H3
InChIKeyXGRNSFTZRQPWQQ-UHFFFAOYSA-N
MW439.30 g/mol
LogP4.92
Rot. Bonds8

About 2,5-bis[4-(chloromethyl)-2,5-dimethoxyphenyl]-1,3,4-oxadiazole

2,5-bis[4-(chloromethyl)-2,5-dimethoxyphenyl]-1,3,4-oxadiazole (PubChem CID 86085980) has the molecular formula C20H20Cl2N2O5 and a molecular weight of 439.30 g/mol. Its IUPAC name is 2,5-bis[4-(chloromethyl)-2,5-dimethoxyphenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2,5-bis[4-(chloromethyl)-2,5-dimethoxyphenyl]-1,3,4-oxadiazole
PubChem CID86085980
Molecular FormulaC20H20Cl2N2O5
Molecular Weight439.30 g/mol
Exact Mass438.07
IUPAC Name2,5-bis[4-(chloromethyl)-2,5-dimethoxyphenyl]-1,3,4-oxadiazole
SMILESCOc1cc(-c2nnc(-c3cc(OC)c(CCl)cc3OC)o2)c(OC)cc1CCl
InChIInChI=1S/C20H20Cl2N2O5/c1-25-15-7-13(17(27-3)5-11(15)9-21)19-23-24-20(29-19)14-8-16(26-2)12(10-22)6-18(14)28-4/h5-8H,9-10H2,1-4H3
InChIKeyXGRNSFTZRQPWQQ-UHFFFAOYSA-N
XLogP4.92
TPSA75.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.30
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis[4-(chloromethyl)-2,5-dimethoxyphenyl]-1,3,4-oxadiazole?
The IUPAC name of 2,5-bis[4-(chloromethyl)-2,5-dimethoxyphenyl]-1,3,4-oxadiazole (CID 86085980) is 2,5-bis[4-(chloromethyl)-2,5-dimethoxyphenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2,5-bis[4-(chloromethyl)-2,5-dimethoxyphenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2,5-bis[4-(chloromethyl)-2,5-dimethoxyphenyl]-1,3,4-oxadiazole is COc1cc(-c2nnc(-c3cc(OC)c(CCl)cc3OC)o2)c(OC)cc1CCl.
What is the InChIKey of 2,5-bis[4-(chloromethyl)-2,5-dimethoxyphenyl]-1,3,4-oxadiazole?
The InChIKey is XGRNSFTZRQPWQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N2O5/c1-25-15-7-13(17(27-3)5-11(15)9-21)19-23-24-20(29-19)14-8-16(26-2)12(10-22)6-18(14)28-4/h5-8H,9-10H2,1-4H3.
What are the key properties of 2,5-bis[4-(chloromethyl)-2,5-dimethoxyphenyl]-1,3,4-oxadiazole?
2,5-bis[4-(chloromethyl)-2,5-dimethoxyphenyl]-1,3,4-oxadiazole has a molecular weight of 439.30 g/mol, XLogP of 4.92, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[4-(chloromethyl)-2,5-dimethoxyphenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 86085980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).