octyl 4-[5-[4-(4-decoxyphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoate

C39H50N2O4 — CID 102137833

IUPACoctyl 4-[5-[4-(4-decoxyphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoate
SMILESCCCCCCCCCCOc1ccc(-c2ccc(-c3nc(-c4ccc(C(=O)OCCCCCCCC)cc4)no3)cc2)cc1
InChIInChI=1S/C39H50N2O4/c1-3-5-7-9-11-12-14-15-29-43-36-27-25-32(26-28-36)31-17-21-34(22-18-31)38-40-37(41-45-38)33-19-23-35(24-20-33)39(42)44-30-16-13-10-8-6-4-2/h17-28H,3-16,29-30H2,1-2H3
InChIKeyYHHLKAXKXKTUPR-UHFFFAOYSA-N
MW610.84 g/mol
LogP11.11
Rot. Bonds21

About octyl 4-[5-[4-(4-decoxyphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoate

octyl 4-[5-[4-(4-decoxyphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoate (PubChem CID 102137833) has the molecular formula C39H50N2O4 and a molecular weight of 610.84 g/mol. Its IUPAC name is octyl 4-[5-[4-(4-decoxyphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoate.

Molecular Properties

Compound Nameoctyl 4-[5-[4-(4-decoxyphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoate
PubChem CID102137833
Molecular FormulaC39H50N2O4
Molecular Weight610.84 g/mol
Exact Mass610.38
IUPAC Nameoctyl 4-[5-[4-(4-decoxyphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoate
SMILESCCCCCCCCCCOc1ccc(-c2ccc(-c3nc(-c4ccc(C(=O)OCCCCCCCC)cc4)no3)cc2)cc1
InChIInChI=1S/C39H50N2O4/c1-3-5-7-9-11-12-14-15-29-43-36-27-25-32(26-28-36)31-17-21-34(22-18-31)38-40-37(41-45-38)33-19-23-35(24-20-33)39(42)44-30-16-13-10-8-6-4-2/h17-28H,3-16,29-30H2,1-2H3
InChIKeyYHHLKAXKXKTUPR-UHFFFAOYSA-N
XLogP11.11
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.84
LogP ≤ 511.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze octyl 4-[5-[4-(4-decoxyphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoate with MolForge

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Related Compounds

[4-[5-[4-(4-decoxybenzoyl)oxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl] 4-decoxybenzoate
CID 132607487
[4-[5-[4-(4-nonoxybenzoyl)oxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl] 4-nonoxybenzoate
CID 101493245
[4-[5-[4-(4-hexoxybenzoyl)oxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl] 4-hexylbenzoate
CID 102124899
3-(4-heptoxyphenyl)-5-(4-heptylphenyl)-1,2,4-oxadiazole
CID 3095312
hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate
CID 3498087
ethyl 4-(4-pentoxyphenyl)benzoate
CID 70928367
octyl 2-(4-decoxyphenyl)-1,3-benzoxazole-5-carboxylate
CID 19795413
4-(methylamino)butyl 4-(4-pentoxyphenyl)benzoate
CID 145295362
pent-4-ynyl 4-(4-nonoxyphenyl)benzoate
CID 101054054
hex-5-ynyl 4-(4-heptoxyphenyl)benzoate
CID 100939053
3-acetyloxypropyl 4-[5-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]benzoate
CID 170523886
[4-[6-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyhexoxycarbonyl]phenyl] 4-dodecoxybenzoate
CID 101359689

Frequently Asked Questions

What is the IUPAC name of octyl 4-[5-[4-(4-decoxyphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoate?
The IUPAC name of octyl 4-[5-[4-(4-decoxyphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoate (CID 102137833) is octyl 4-[5-[4-(4-decoxyphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoate.
What is the SMILES notation for octyl 4-[5-[4-(4-decoxyphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoate?
The canonical SMILES for octyl 4-[5-[4-(4-decoxyphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoate is CCCCCCCCCCOc1ccc(-c2ccc(-c3nc(-c4ccc(C(=O)OCCCCCCCC)cc4)no3)cc2)cc1.
What is the InChIKey of octyl 4-[5-[4-(4-decoxyphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoate?
The InChIKey is YHHLKAXKXKTUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H50N2O4/c1-3-5-7-9-11-12-14-15-29-43-36-27-25-32(26-28-36)31-17-21-34(22-18-31)38-40-37(41-45-38)33-19-23-35(24-20-33)39(42)44-30-16-13-10-8-6-4-2/h17-28H,3-16,29-30H2,1-2H3.
What are the key properties of octyl 4-[5-[4-(4-decoxyphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoate?
octyl 4-[5-[4-(4-decoxyphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoate has a molecular weight of 610.84 g/mol, XLogP of 11.11, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 4-[5-[4-(4-decoxyphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoate is sourced from PubChem (CID 102137833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).