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

C15H18Cl2N2O2 — CID 63349736

IUPAC1-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-ol
SMILESCC(C)(C)C(O)Cc1nc(Cc2ccc(Cl)c(Cl)c2)no1
InChIInChI=1S/C15H18Cl2N2O2/c1-15(2,3)12(20)8-14-18-13(19-21-14)7-9-4-5-10(16)11(17)6-9/h4-6,12,20H,7-8H2,1-3H3
InChIKeyNRZIMUAGJIFENR-UHFFFAOYSA-N
MW329.23 g/mol
LogP3.92
Rot. Bonds4

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

1-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-ol (PubChem CID 63349736) has the molecular formula C15H18Cl2N2O2 and a molecular weight of 329.23 g/mol. Its IUPAC name is 1-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-ol.

Molecular Properties

Compound Name1-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-ol
PubChem CID63349736
Molecular FormulaC15H18Cl2N2O2
Molecular Weight329.23 g/mol
Exact Mass328.07
IUPAC Name1-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-ol
SMILESCC(C)(C)C(O)Cc1nc(Cc2ccc(Cl)c(Cl)c2)no1
InChIInChI=1S/C15H18Cl2N2O2/c1-15(2,3)12(20)8-14-18-13(19-21-14)7-9-4-5-10(16)11(17)6-9/h4-6,12,20H,7-8H2,1-3H3
InChIKeyNRZIMUAGJIFENR-UHFFFAOYSA-N
XLogP3.92
TPSA59.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.23
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-ol with MolForge

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Related Compounds

1-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-ol
CID 63349735
1-[3-[(3,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-ol
CID 63346153
1-amino-3-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-ol
CID 66002579
1-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-ol
CID 63349821
(1R)-1-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine
CID 104899404
1-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanol
CID 63349689
2-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 115428079
methyl 2-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetate
CID 79474355
3-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one
CID 63345293
3-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-ol
CID 63345855
3,3-dimethyl-1-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 63349339
1-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-ol
CID 55200671

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-ol?
The IUPAC name of 1-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-ol (CID 63349736) is 1-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-ol.
What is the SMILES notation for 1-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-ol?
The canonical SMILES for 1-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-ol is CC(C)(C)C(O)Cc1nc(Cc2ccc(Cl)c(Cl)c2)no1.
What is the InChIKey of 1-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-ol?
The InChIKey is NRZIMUAGJIFENR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Cl2N2O2/c1-15(2,3)12(20)8-14-18-13(19-21-14)7-9-4-5-10(16)11(17)6-9/h4-6,12,20H,7-8H2,1-3H3.
What are the key properties of 1-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-ol?
1-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-ol has a molecular weight of 329.23 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-ol is sourced from PubChem (CID 63349736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).