[4-(5-undecylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl] 4-decoxybenzoate

C36H52N2O4S — CID 100965806

IUPAC[4-(5-undecylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl] 4-decoxybenzoate
SMILESCCCCCCCCCCCSc1nnc(-c2ccc(OC(=O)c3ccc(OCCCCCCCCCC)cc3)cc2)o1
InChIInChI=1S/C36H52N2O4S/c1-3-5-7-9-11-13-15-17-19-29-43-36-38-37-34(42-36)30-20-26-33(27-21-30)41-35(39)31-22-24-32(25-23-31)40-28-18-16-14-12-10-8-6-4-2/h20-27H,3-19,28-29H2,1-2H3
InChIKeyOYGKNGXIACCKDE-UHFFFAOYSA-N
MW608.89 g/mol
LogP11.10
Rot. Bonds24

About [4-(5-undecylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl] 4-decoxybenzoate

[4-(5-undecylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl] 4-decoxybenzoate (PubChem CID 100965806) has the molecular formula C36H52N2O4S and a molecular weight of 608.89 g/mol. Its IUPAC name is [4-(5-undecylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl] 4-decoxybenzoate.

Molecular Properties

Compound Name[4-(5-undecylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl] 4-decoxybenzoate
PubChem CID100965806
Molecular FormulaC36H52N2O4S
Molecular Weight608.89 g/mol
Exact Mass608.36
IUPAC Name[4-(5-undecylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl] 4-decoxybenzoate
SMILESCCCCCCCCCCCSc1nnc(-c2ccc(OC(=O)c3ccc(OCCCCCCCCCC)cc3)cc2)o1
InChIInChI=1S/C36H52N2O4S/c1-3-5-7-9-11-13-15-17-19-29-43-36-38-37-34(42-36)30-20-26-33(27-21-30)41-35(39)31-22-24-32(25-23-31)40-28-18-16-14-12-10-8-6-4-2/h20-27H,3-19,28-29H2,1-2H3
InChIKeyOYGKNGXIACCKDE-UHFFFAOYSA-N
XLogP11.10
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.89
LogP ≤ 511.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[5-[4-(4-octoxybenzoyl)oxyphenyl]-1,3,4-oxadiazol-2-yl]phenyl] 4-octoxybenzoate
CID 102447911
bis[4-(5-nonylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl] benzene-1,3-dicarboxylate
CID 101213549
bis[4-(5-hexylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl] thiophene-2,5-dicarboxylate
CID 101213539
[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
CID 122380528
(4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 23172652
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431

Frequently Asked Questions

What is the IUPAC name of [4-(5-undecylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl] 4-decoxybenzoate?
The IUPAC name of [4-(5-undecylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl] 4-decoxybenzoate (CID 100965806) is [4-(5-undecylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl] 4-decoxybenzoate.
What is the SMILES notation for [4-(5-undecylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl] 4-decoxybenzoate?
The canonical SMILES for [4-(5-undecylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl] 4-decoxybenzoate is CCCCCCCCCCCSc1nnc(-c2ccc(OC(=O)c3ccc(OCCCCCCCCCC)cc3)cc2)o1.
What is the InChIKey of [4-(5-undecylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl] 4-decoxybenzoate?
The InChIKey is OYGKNGXIACCKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52N2O4S/c1-3-5-7-9-11-13-15-17-19-29-43-36-38-37-34(42-36)30-20-26-33(27-21-30)41-35(39)31-22-24-32(25-23-31)40-28-18-16-14-12-10-8-6-4-2/h20-27H,3-19,28-29H2,1-2H3.
What are the key properties of [4-(5-undecylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl] 4-decoxybenzoate?
[4-(5-undecylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl] 4-decoxybenzoate has a molecular weight of 608.89 g/mol, XLogP of 11.10, 24 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-undecylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl] 4-decoxybenzoate is sourced from PubChem (CID 100965806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).