[4-[5-[4-(4-hexoxybenzoyl)oxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl] 4-hexylbenzoate

C40H42N2O6 — CID 102124899

IUPAC[4-[5-[4-(4-hexoxybenzoyl)oxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl] 4-hexylbenzoate
SMILESCCCCCCOc1ccc(C(=O)Oc2ccc(-c3nc(-c4ccc(OC(=O)c5ccc(CCCCCC)cc5)cc4)no3)cc2)cc1
InChIInChI=1S/C40H42N2O6/c1-3-5-7-9-11-29-12-14-32(15-13-29)39(43)46-35-24-16-30(17-25-35)37-41-38(48-42-37)31-18-26-36(27-19-31)47-40(44)33-20-22-34(23-21-33)45-28-10-8-6-4-2/h12-27H,3-11,28H2,1-2H3
InChIKeyNTJWRXNDSQIJCC-UHFFFAOYSA-N
MW646.78 g/mol
LogP9.92
Rot. Bonds17

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

[4-[5-[4-(4-hexoxybenzoyl)oxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl] 4-hexylbenzoate (PubChem CID 102124899) has the molecular formula C40H42N2O6 and a molecular weight of 646.78 g/mol. Its IUPAC name is [4-[5-[4-(4-hexoxybenzoyl)oxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl] 4-hexylbenzoate.

Molecular Properties

Compound Name[4-[5-[4-(4-hexoxybenzoyl)oxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl] 4-hexylbenzoate
PubChem CID102124899
Molecular FormulaC40H42N2O6
Molecular Weight646.78 g/mol
Exact Mass646.30
IUPAC Name[4-[5-[4-(4-hexoxybenzoyl)oxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl] 4-hexylbenzoate
SMILESCCCCCCOc1ccc(C(=O)Oc2ccc(-c3nc(-c4ccc(OC(=O)c5ccc(CCCCCC)cc5)cc4)no3)cc2)cc1
InChIInChI=1S/C40H42N2O6/c1-3-5-7-9-11-29-12-14-32(15-13-29)39(43)46-35-24-16-30(17-25-35)37-41-38(48-42-37)31-18-26-36(27-19-31)47-40(44)33-20-22-34(23-21-33)45-28-10-8-6-4-2/h12-27H,3-11,28H2,1-2H3
InChIKeyNTJWRXNDSQIJCC-UHFFFAOYSA-N
XLogP9.92
TPSA100.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.78
LogP ≤ 59.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-hexoxybenzoyl)oxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl] 4-hexylbenzoate 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
3-(4-heptoxyphenyl)-5-(4-heptylphenyl)-1,2,4-oxadiazole
CID 3095312
(4-hexylphenyl) 4-(4-pentoxyphenyl)benzoate
CID 54206041
[4-(4-hexylphenyl)phenyl] 4-hexoxybenzoate
CID 54172347
(4-nonoxyphenyl) 4-pentylbenzoate
CID 71335502
(4-heptylphenyl) 4-decoxybenzoate
CID 19992749
octyl 4-[5-[4-(4-decoxyphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoate
CID 102137833
(4-pentoxyphenyl) 4-hexylbenzoate;(4-pentylphenyl) 4-methylbenzoate;(4-pentylphenyl) 4-pentylbenzoate
CID 162088804
7-[4-[4-(4-nonylphenoxy)carbonylphenoxy]carbonylphenoxy]heptyl 4-(4-heptylphenyl)benzoate
CID 102091630
(4-hexylphenyl) 4-(4-pentylphenyl)benzoate
CID 54371034
[4-[5-[4-(4-octoxybenzoyl)oxyphenyl]-1,3,4-oxadiazol-2-yl]phenyl] 4-octoxybenzoate
CID 102447911

Frequently Asked Questions

What is the IUPAC name of [4-[5-[4-(4-hexoxybenzoyl)oxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl] 4-hexylbenzoate?
The IUPAC name of [4-[5-[4-(4-hexoxybenzoyl)oxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl] 4-hexylbenzoate (CID 102124899) is [4-[5-[4-(4-hexoxybenzoyl)oxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl] 4-hexylbenzoate.
What is the SMILES notation for [4-[5-[4-(4-hexoxybenzoyl)oxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl] 4-hexylbenzoate?
The canonical SMILES for [4-[5-[4-(4-hexoxybenzoyl)oxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl] 4-hexylbenzoate is CCCCCCOc1ccc(C(=O)Oc2ccc(-c3nc(-c4ccc(OC(=O)c5ccc(CCCCCC)cc5)cc4)no3)cc2)cc1.
What is the InChIKey of [4-[5-[4-(4-hexoxybenzoyl)oxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl] 4-hexylbenzoate?
The InChIKey is NTJWRXNDSQIJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42N2O6/c1-3-5-7-9-11-29-12-14-32(15-13-29)39(43)46-35-24-16-30(17-25-35)37-41-38(48-42-37)31-18-26-36(27-19-31)47-40(44)33-20-22-34(23-21-33)45-28-10-8-6-4-2/h12-27H,3-11,28H2,1-2H3.
What are the key properties of [4-[5-[4-(4-hexoxybenzoyl)oxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl] 4-hexylbenzoate?
[4-[5-[4-(4-hexoxybenzoyl)oxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl] 4-hexylbenzoate has a molecular weight of 646.78 g/mol, XLogP of 9.92, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[4-(4-hexoxybenzoyl)oxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl] 4-hexylbenzoate is sourced from PubChem (CID 102124899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).