3-(3,5-dichloro-4-pent-4-ynoxyphenyl)-5-methyl-1,2,4-oxadiazole

C14H12Cl2N2O2 — CID 10425550

IUPAC3-(3,5-dichloro-4-pent-4-ynoxyphenyl)-5-methyl-1,2,4-oxadiazole
SMILESC#CCCCOc1c(Cl)cc(-c2noc(C)n2)cc1Cl
InChIInChI=1S/C14H12Cl2N2O2/c1-3-4-5-6-19-13-11(15)7-10(8-12(13)16)14-17-9(2)20-18-14/h1,7-8H,4-6H2,2H3
InChIKeyPMPGUCDGDMARMQ-UHFFFAOYSA-N
MW311.17 g/mol
LogP4.14
Rot. Bonds5

About 3-(3,5-dichloro-4-pent-4-ynoxyphenyl)-5-methyl-1,2,4-oxadiazole

3-(3,5-dichloro-4-pent-4-ynoxyphenyl)-5-methyl-1,2,4-oxadiazole (PubChem CID 10425550) has the molecular formula C14H12Cl2N2O2 and a molecular weight of 311.17 g/mol. Its IUPAC name is 3-(3,5-dichloro-4-pent-4-ynoxyphenyl)-5-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3,5-dichloro-4-pent-4-ynoxyphenyl)-5-methyl-1,2,4-oxadiazole
PubChem CID10425550
Molecular FormulaC14H12Cl2N2O2
Molecular Weight311.17 g/mol
Exact Mass310.03
IUPAC Name3-(3,5-dichloro-4-pent-4-ynoxyphenyl)-5-methyl-1,2,4-oxadiazole
SMILESC#CCCCOc1c(Cl)cc(-c2noc(C)n2)cc1Cl
InChIInChI=1S/C14H12Cl2N2O2/c1-3-4-5-6-19-13-11(15)7-10(8-12(13)16)14-17-9(2)20-18-14/h1,7-8H,4-6H2,2H3
InChIKeyPMPGUCDGDMARMQ-UHFFFAOYSA-N
XLogP4.14
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.17
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[3-(2,6-dichloro-4-methylphenoxy)propoxy]-3,5-dimethylphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 90449151
3-(3-chloro-4-methoxyphenyl)-5-methyl-1,2,4-oxadiazole
CID 59007023
2-but-3-ynoxy-1,3,5-trichlorobenzene
CID 63655420
3-[3,5-dimethyl-4-[3-(1,3,4-thiadiazol-2-yl)propoxy]phenyl]-5-methyl-1,2,4-oxadiazole
CID 67661909
3-[3-[3-(4-chlorophenoxy)propoxy]phenyl]-5-methyl-1,2,4-oxadiazole
CID 166185984
3-(4-butoxyphenyl)-5-methyl-1,2,4-oxadiazole
CID 168997991
3-[3-[2,6-dimethyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]propyl]-5-phenyl-1,2,4-oxadiazole
CID 71581982
3-[4-[3-(6-fluoro-2-pyridinyl)propoxy]-3,5-dimethylphenyl]-5-methyl-1,2,4-oxadiazole
CID 10088693
3-(4-chlorophenyl)-5-methyl-1,2,4-oxadiazole
CID 684002
3-(3-chloro-5-methyl-4-propoxyphenyl)-5-(2-ethyl-6-methyl-4-pyridinyl)-1,2,4-oxadiazole
CID 174629444
3-[4-[9-[3-(methoxymethyl)-1,2-oxazol-5-yl]nonoxy]-3,5-dimethylphenyl]-5-methyl-1,2,4-oxadiazole
CID 19804365
3-(4-chloro-3-fluorophenyl)-5-methyl-1,2,4-oxadiazole
CID 170771267

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichloro-4-pent-4-ynoxyphenyl)-5-methyl-1,2,4-oxadiazole?
The IUPAC name of 3-(3,5-dichloro-4-pent-4-ynoxyphenyl)-5-methyl-1,2,4-oxadiazole (CID 10425550) is 3-(3,5-dichloro-4-pent-4-ynoxyphenyl)-5-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3,5-dichloro-4-pent-4-ynoxyphenyl)-5-methyl-1,2,4-oxadiazole?
The canonical SMILES for 3-(3,5-dichloro-4-pent-4-ynoxyphenyl)-5-methyl-1,2,4-oxadiazole is C#CCCCOc1c(Cl)cc(-c2noc(C)n2)cc1Cl.
What is the InChIKey of 3-(3,5-dichloro-4-pent-4-ynoxyphenyl)-5-methyl-1,2,4-oxadiazole?
The InChIKey is PMPGUCDGDMARMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N2O2/c1-3-4-5-6-19-13-11(15)7-10(8-12(13)16)14-17-9(2)20-18-14/h1,7-8H,4-6H2,2H3.
What are the key properties of 3-(3,5-dichloro-4-pent-4-ynoxyphenyl)-5-methyl-1,2,4-oxadiazole?
3-(3,5-dichloro-4-pent-4-ynoxyphenyl)-5-methyl-1,2,4-oxadiazole has a molecular weight of 311.17 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dichloro-4-pent-4-ynoxyphenyl)-5-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 10425550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).