3-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-ol

C14H16Cl2N2O2 — CID 63346217

IUPAC3-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-ol
SMILESCCC(c1nc(Cc2ccc(Cl)cc2Cl)no1)C(C)O
InChIInChI=1S/C14H16Cl2N2O2/c1-3-11(8(2)19)14-17-13(18-20-14)6-9-4-5-10(15)7-12(9)16/h4-5,7-8,11,19H,3,6H2,1-2H3
InChIKeySECGPWCOUFKNNV-UHFFFAOYSA-N
MW315.20 g/mol
LogP3.84
Rot. Bonds5

About 3-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-ol

3-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-ol (PubChem CID 63346217) has the molecular formula C14H16Cl2N2O2 and a molecular weight of 315.20 g/mol. Its IUPAC name is 3-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-ol.

Molecular Properties

Compound Name3-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-ol
PubChem CID63346217
Molecular FormulaC14H16Cl2N2O2
Molecular Weight315.20 g/mol
Exact Mass314.06
IUPAC Name3-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-ol
SMILESCCC(c1nc(Cc2ccc(Cl)cc2Cl)no1)C(C)O
InChIInChI=1S/C14H16Cl2N2O2/c1-3-11(8(2)19)14-17-13(18-20-14)6-9-4-5-10(15)7-12(9)16/h4-5,7-8,11,19H,3,6H2,1-2H3
InChIKeySECGPWCOUFKNNV-UHFFFAOYSA-N
XLogP3.84
TPSA59.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.20
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-ol?
The IUPAC name of 3-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-ol (CID 63346217) is 3-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-ol.
What is the SMILES notation for 3-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-ol?
The canonical SMILES for 3-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-ol is CCC(c1nc(Cc2ccc(Cl)cc2Cl)no1)C(C)O.
What is the InChIKey of 3-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-ol?
The InChIKey is SECGPWCOUFKNNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2N2O2/c1-3-11(8(2)19)14-17-13(18-20-14)6-9-4-5-10(15)7-12(9)16/h4-5,7-8,11,19H,3,6H2,1-2H3.
What are the key properties of 3-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-ol?
3-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-ol has a molecular weight of 315.20 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-ol is sourced from PubChem (CID 63346217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).