bis[4-(5-nonylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl] benzene-1,3-dicarboxylate

C42H50N4O6S2 — CID 101213549

IUPACbis[4-(5-nonylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl] benzene-1,3-dicarboxylate
SMILESCCCCCCCCCSc1nnc(-c2ccc(OC(=O)c3cccc(C(=O)Oc4ccc(-c5nnc(SCCCCCCCCC)o5)cc4)c3)cc2)o1
InChIInChI=1S/C42H50N4O6S2/c1-3-5-7-9-11-13-15-28-53-41-45-43-37(51-41)31-20-24-35(25-21-31)49-39(47)33-18-17-19-34(30-33)40(48)50-36-26-22-32(23-27-36)38-44-46-42(52-38)54-29-16-14-12-10-8-6-4-2/h17-27,30H,3-16,28-29H2,1-2H3
InChIKeyOXISRPHCOJETKH-UHFFFAOYSA-N
MW771.02 g/mol
LogP11.91
Rot. Bonds24

About bis[4-(5-nonylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl] benzene-1,3-dicarboxylate

bis[4-(5-nonylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl] benzene-1,3-dicarboxylate (PubChem CID 101213549) has the molecular formula C42H50N4O6S2 and a molecular weight of 771.02 g/mol. Its IUPAC name is bis[4-(5-nonylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl] benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namebis[4-(5-nonylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl] benzene-1,3-dicarboxylate
PubChem CID101213549
Molecular FormulaC42H50N4O6S2
Molecular Weight771.02 g/mol
Exact Mass770.32
IUPAC Namebis[4-(5-nonylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl] benzene-1,3-dicarboxylate
SMILESCCCCCCCCCSc1nnc(-c2ccc(OC(=O)c3cccc(C(=O)Oc4ccc(-c5nnc(SCCCCCCCCC)o5)cc4)c3)cc2)o1
InChIInChI=1S/C42H50N4O6S2/c1-3-5-7-9-11-13-15-28-53-41-45-43-37(51-41)31-20-24-35(25-21-31)49-39(47)33-18-17-19-34(30-33)40(48)50-36-26-22-32(23-27-36)38-44-46-42(52-38)54-29-16-14-12-10-8-6-4-2/h17-27,30H,3-16,28-29H2,1-2H3
InChIKeyOXISRPHCOJETKH-UHFFFAOYSA-N
XLogP11.91
TPSA130.44 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500771.02
LogP ≤ 511.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze bis[4-(5-nonylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl] benzene-1,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(5-undecylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl] 4-decoxybenzoate
CID 100965806
bis[4-(5-hexylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl] thiophene-2,5-dicarboxylate
CID 101213539
2-dodecylsulfanyl-5-phenyl-1,3,4-oxadiazole
CID 54590696
[4-[5-[4-(4-octoxybenzoyl)oxyphenyl]-1,3,4-oxadiazol-2-yl]phenyl] 4-octoxybenzoate
CID 102447911
[4-[5-[5-[4-[3,4,5-tri(tetradecoxy)benzoyl]oxyphenyl]-1,3,4-oxadiazol-2-yl]-1,3,4-oxadiazol-2-yl]phenyl] 3,4,5-tri(tetradecoxy)benzoate
CID 101463030
[4-(4-decylsulfanylphenyl)phenyl] 4-(4-octylsulfanylphenyl)benzoate
CID 70387911
[4-(4-pentylsulfanylphenyl)phenyl] 4-(4-pentylsulfanylphenyl)benzoate
CID 70387521
[4-[4-[3-[4-(4-hexadecylbenzoyl)oxybenzoyl]oxybenzoyl]oxyphenyl]phenyl] 3-[4-(4-hexadecylbenzoyl)oxybenzoyl]oxybenzoate
CID 102582683
4-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid
CID 139568659
[4-(5-decyl-1,3,4-oxadiazol-2-yl)phenyl] 3-fluoro-4-octoxybenzoate
CID 23129603
ethyl 4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate
CID 78790026
hexyl 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate
CID 19205113

Frequently Asked Questions

What is the IUPAC name of bis[4-(5-nonylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl] benzene-1,3-dicarboxylate?
The IUPAC name of bis[4-(5-nonylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl] benzene-1,3-dicarboxylate (CID 101213549) is bis[4-(5-nonylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl] benzene-1,3-dicarboxylate.
What is the SMILES notation for bis[4-(5-nonylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl] benzene-1,3-dicarboxylate?
The canonical SMILES for bis[4-(5-nonylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl] benzene-1,3-dicarboxylate is CCCCCCCCCSc1nnc(-c2ccc(OC(=O)c3cccc(C(=O)Oc4ccc(-c5nnc(SCCCCCCCCC)o5)cc4)c3)cc2)o1.
What is the InChIKey of bis[4-(5-nonylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl] benzene-1,3-dicarboxylate?
The InChIKey is OXISRPHCOJETKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50N4O6S2/c1-3-5-7-9-11-13-15-28-53-41-45-43-37(51-41)31-20-24-35(25-21-31)49-39(47)33-18-17-19-34(30-33)40(48)50-36-26-22-32(23-27-36)38-44-46-42(52-38)54-29-16-14-12-10-8-6-4-2/h17-27,30H,3-16,28-29H2,1-2H3.
What are the key properties of bis[4-(5-nonylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl] benzene-1,3-dicarboxylate?
bis[4-(5-nonylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl] benzene-1,3-dicarboxylate has a molecular weight of 771.02 g/mol, XLogP of 11.91, 24 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(5-nonylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl] benzene-1,3-dicarboxylate is sourced from PubChem (CID 101213549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).