tert-butyl 4-[[5-(2-chloro-4-prop-2-ynoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate

C19H21ClN2O4S — CID 139557916

IUPACtert-butyl 4-[[5-(2-chloro-4-prop-2-ynoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate
SMILESC#CCOc1ccc(-c2nnc(SCCCC(=O)OC(C)(C)C)o2)c(Cl)c1
InChIInChI=1S/C19H21ClN2O4S/c1-5-10-24-13-8-9-14(15(20)12-13)17-21-22-18(25-17)27-11-6-7-16(23)26-19(2,3)4/h1,8-9,12H,6-7,10-11H2,2-4H3
InChIKeyDBYQPSXJFDFUFT-UHFFFAOYSA-N
MW408.91 g/mol
LogP4.62
Rot. Bonds8

About tert-butyl 4-[[5-(2-chloro-4-prop-2-ynoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate

tert-butyl 4-[[5-(2-chloro-4-prop-2-ynoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate (PubChem CID 139557916) has the molecular formula C19H21ClN2O4S and a molecular weight of 408.91 g/mol. Its IUPAC name is tert-butyl 4-[[5-(2-chloro-4-prop-2-ynoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate.

Molecular Properties

Compound Nametert-butyl 4-[[5-(2-chloro-4-prop-2-ynoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate
PubChem CID139557916
Molecular FormulaC19H21ClN2O4S
Molecular Weight408.91 g/mol
Exact Mass408.09
IUPAC Nametert-butyl 4-[[5-(2-chloro-4-prop-2-ynoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate
SMILESC#CCOc1ccc(-c2nnc(SCCCC(=O)OC(C)(C)C)o2)c(Cl)c1
InChIInChI=1S/C19H21ClN2O4S/c1-5-10-24-13-8-9-14(15(20)12-13)17-21-22-18(25-17)27-11-6-7-16(23)26-19(2,3)4/h1,8-9,12H,6-7,10-11H2,2-4H3
InChIKeyDBYQPSXJFDFUFT-UHFFFAOYSA-N
XLogP4.62
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.91
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[[5-(2-chloro-4-prop-2-ynoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate with MolForge

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Related Compounds

tert-butyl 4-[[5-(2-chloro-4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate
CID 139557940
methyl 4-[[5-(2-chloro-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate
CID 139557948
4-[[5-(2-chloro-4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid
CID 139568657
methyl 4-[[5-[2-chloro-4-[(3-methyloxetan-3-yl)methoxy]phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate
CID 139557974
4-[[5-(2-chloro-4-cyclopropyloxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid
CID 139557969
4-[[5-(4-chloro-2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid
CID 139557966
3-[[5-(2-chloro-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
CID 118355081
tert-butyl 3-[2-[2-[2-[2-[4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 177191463
3-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
CID 861511
ethyl 4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate
CID 78790026
tert-butyl 2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 78763965
4-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid
CID 139568659

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[5-(2-chloro-4-prop-2-ynoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate?
The IUPAC name of tert-butyl 4-[[5-(2-chloro-4-prop-2-ynoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate (CID 139557916) is tert-butyl 4-[[5-(2-chloro-4-prop-2-ynoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate.
What is the SMILES notation for tert-butyl 4-[[5-(2-chloro-4-prop-2-ynoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate?
The canonical SMILES for tert-butyl 4-[[5-(2-chloro-4-prop-2-ynoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate is C#CCOc1ccc(-c2nnc(SCCCC(=O)OC(C)(C)C)o2)c(Cl)c1.
What is the InChIKey of tert-butyl 4-[[5-(2-chloro-4-prop-2-ynoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate?
The InChIKey is DBYQPSXJFDFUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O4S/c1-5-10-24-13-8-9-14(15(20)12-13)17-21-22-18(25-17)27-11-6-7-16(23)26-19(2,3)4/h1,8-9,12H,6-7,10-11H2,2-4H3.
What are the key properties of tert-butyl 4-[[5-(2-chloro-4-prop-2-ynoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate?
tert-butyl 4-[[5-(2-chloro-4-prop-2-ynoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate has a molecular weight of 408.91 g/mol, XLogP of 4.62, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[5-(2-chloro-4-prop-2-ynoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate is sourced from PubChem (CID 139557916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).