[4-[5-[4-(4-octoxybenzoyl)oxyphenyl]-1,3,4-oxadiazol-2-yl]phenyl] 4-octoxybenzoate

C44H50N2O7 — CID 102447911

IUPAC[4-[5-[4-(4-octoxybenzoyl)oxyphenyl]-1,3,4-oxadiazol-2-yl]phenyl] 4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3nnc(-c4ccc(OC(=O)c5ccc(OCCCCCCCC)cc5)cc4)o3)cc2)cc1
InChIInChI=1S/C44H50N2O7/c1-3-5-7-9-11-13-31-49-37-23-19-35(20-24-37)43(47)51-39-27-15-33(16-28-39)41-45-46-42(53-41)34-17-29-40(30-18-34)52-44(48)36-21-25-38(26-22-36)50-32-14-12-10-8-6-4-2/h15-30H,3-14,31-32H2,1-2H3
InChIKeyDFLAYXZQKKSFGG-UHFFFAOYSA-N
MW718.89 g/mol
LogP11.32
Rot. Bonds22

About [4-[5-[4-(4-octoxybenzoyl)oxyphenyl]-1,3,4-oxadiazol-2-yl]phenyl] 4-octoxybenzoate

[4-[5-[4-(4-octoxybenzoyl)oxyphenyl]-1,3,4-oxadiazol-2-yl]phenyl] 4-octoxybenzoate (PubChem CID 102447911) has the molecular formula C44H50N2O7 and a molecular weight of 718.89 g/mol. Its IUPAC name is [4-[5-[4-(4-octoxybenzoyl)oxyphenyl]-1,3,4-oxadiazol-2-yl]phenyl] 4-octoxybenzoate.

Molecular Properties

Compound Name[4-[5-[4-(4-octoxybenzoyl)oxyphenyl]-1,3,4-oxadiazol-2-yl]phenyl] 4-octoxybenzoate
PubChem CID102447911
Molecular FormulaC44H50N2O7
Molecular Weight718.89 g/mol
Exact Mass718.36
IUPAC Name[4-[5-[4-(4-octoxybenzoyl)oxyphenyl]-1,3,4-oxadiazol-2-yl]phenyl] 4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3nnc(-c4ccc(OC(=O)c5ccc(OCCCCCCCC)cc5)cc4)o3)cc2)cc1
InChIInChI=1S/C44H50N2O7/c1-3-5-7-9-11-13-31-49-37-23-19-35(20-24-37)43(47)51-39-27-15-33(16-28-39)41-45-46-42(53-41)34-17-29-40(30-18-34)52-44(48)36-21-25-38(26-22-36)50-32-14-12-10-8-6-4-2/h15-30H,3-14,31-32H2,1-2H3
InChIKeyDFLAYXZQKKSFGG-UHFFFAOYSA-N
XLogP11.32
TPSA109.98 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.89
LogP ≤ 511.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [4-[5-[4-(4-octoxybenzoyl)oxyphenyl]-1,3,4-oxadiazol-2-yl]phenyl] 4-octoxybenzoate with MolForge

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Related Compounds

[4-(5-undecylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl] 4-decoxybenzoate
CID 100965806
[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
2-(4-hexadecoxyphenyl)-5-[4-[5-(4-hexadecoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 102166684
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
2-(4-decoxyphenyl)-5-[4-[5-(4-decoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 3725956
(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-[4-(4-octoxybenzoyl)oxyphenyl]-1,3,4-oxadiazol-2-yl]phenyl] 4-octoxybenzoate?
The IUPAC name of [4-[5-[4-(4-octoxybenzoyl)oxyphenyl]-1,3,4-oxadiazol-2-yl]phenyl] 4-octoxybenzoate (CID 102447911) is [4-[5-[4-(4-octoxybenzoyl)oxyphenyl]-1,3,4-oxadiazol-2-yl]phenyl] 4-octoxybenzoate.
What is the SMILES notation for [4-[5-[4-(4-octoxybenzoyl)oxyphenyl]-1,3,4-oxadiazol-2-yl]phenyl] 4-octoxybenzoate?
The canonical SMILES for [4-[5-[4-(4-octoxybenzoyl)oxyphenyl]-1,3,4-oxadiazol-2-yl]phenyl] 4-octoxybenzoate is CCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3nnc(-c4ccc(OC(=O)c5ccc(OCCCCCCCC)cc5)cc4)o3)cc2)cc1.
What is the InChIKey of [4-[5-[4-(4-octoxybenzoyl)oxyphenyl]-1,3,4-oxadiazol-2-yl]phenyl] 4-octoxybenzoate?
The InChIKey is DFLAYXZQKKSFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H50N2O7/c1-3-5-7-9-11-13-31-49-37-23-19-35(20-24-37)43(47)51-39-27-15-33(16-28-39)41-45-46-42(53-41)34-17-29-40(30-18-34)52-44(48)36-21-25-38(26-22-36)50-32-14-12-10-8-6-4-2/h15-30H,3-14,31-32H2,1-2H3.
What are the key properties of [4-[5-[4-(4-octoxybenzoyl)oxyphenyl]-1,3,4-oxadiazol-2-yl]phenyl] 4-octoxybenzoate?
[4-[5-[4-(4-octoxybenzoyl)oxyphenyl]-1,3,4-oxadiazol-2-yl]phenyl] 4-octoxybenzoate has a molecular weight of 718.89 g/mol, XLogP of 11.32, 22 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[4-(4-octoxybenzoyl)oxyphenyl]-1,3,4-oxadiazol-2-yl]phenyl] 4-octoxybenzoate is sourced from PubChem (CID 102447911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).