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

C48H58N2O7 — CID 132607487

IUPAC[4-[5-[4-(4-decoxybenzoyl)oxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl] 4-decoxybenzoate
SMILESCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3noc(-c4ccc(OC(=O)c5ccc(OCCCCCCCCCC)cc5)cc4)n3)cc2)cc1
InChIInChI=1S/C48H58N2O7/c1-3-5-7-9-11-13-15-17-35-53-41-27-23-39(24-28-41)47(51)55-43-31-19-37(20-32-43)45-49-46(57-50-45)38-21-33-44(34-22-38)56-48(52)40-25-29-42(30-26-40)54-36-18-16-14-12-10-8-6-4-2/h19-34H,3-18,35-36H2,1-2H3
InChIKeyZBQUBUBUUQEKDI-UHFFFAOYSA-N
MW775.00 g/mol
LogP12.88
Rot. Bonds26

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

[4-[5-[4-(4-decoxybenzoyl)oxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl] 4-decoxybenzoate (PubChem CID 132607487) has the molecular formula C48H58N2O7 and a molecular weight of 775.00 g/mol. Its IUPAC name is [4-[5-[4-(4-decoxybenzoyl)oxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl] 4-decoxybenzoate.

Molecular Properties

Compound Name[4-[5-[4-(4-decoxybenzoyl)oxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl] 4-decoxybenzoate
PubChem CID132607487
Molecular FormulaC48H58N2O7
Molecular Weight775.00 g/mol
Exact Mass774.42
IUPAC Name[4-[5-[4-(4-decoxybenzoyl)oxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl] 4-decoxybenzoate
SMILESCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3noc(-c4ccc(OC(=O)c5ccc(OCCCCCCCCCC)cc5)cc4)n3)cc2)cc1
InChIInChI=1S/C48H58N2O7/c1-3-5-7-9-11-13-15-17-35-53-41-27-23-39(24-28-41)47(51)55-43-31-19-37(20-32-43)45-49-46(57-50-45)38-21-33-44(34-22-38)56-48(52)40-25-29-42(30-26-40)54-36-18-16-14-12-10-8-6-4-2/h19-34H,3-18,35-36H2,1-2H3
InChIKeyZBQUBUBUUQEKDI-UHFFFAOYSA-N
XLogP12.88
TPSA109.98 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds26
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.00
LogP ≤ 512.88
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'}

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Related Compounds

[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
octyl 4-[5-[4-(4-decoxyphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoate
CID 102137833
[4-[5-[4-(4-octoxybenzoyl)oxyphenyl]-1,3,4-oxadiazol-2-yl]phenyl] 4-octoxybenzoate
CID 102447911
[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

Frequently Asked Questions

What is the IUPAC name of [4-[5-[4-(4-decoxybenzoyl)oxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl] 4-decoxybenzoate?
The IUPAC name of [4-[5-[4-(4-decoxybenzoyl)oxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl] 4-decoxybenzoate (CID 132607487) is [4-[5-[4-(4-decoxybenzoyl)oxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl] 4-decoxybenzoate.
What is the SMILES notation for [4-[5-[4-(4-decoxybenzoyl)oxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl] 4-decoxybenzoate?
The canonical SMILES for [4-[5-[4-(4-decoxybenzoyl)oxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl] 4-decoxybenzoate is CCCCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3noc(-c4ccc(OC(=O)c5ccc(OCCCCCCCCCC)cc5)cc4)n3)cc2)cc1.
What is the InChIKey of [4-[5-[4-(4-decoxybenzoyl)oxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl] 4-decoxybenzoate?
The InChIKey is ZBQUBUBUUQEKDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H58N2O7/c1-3-5-7-9-11-13-15-17-35-53-41-27-23-39(24-28-41)47(51)55-43-31-19-37(20-32-43)45-49-46(57-50-45)38-21-33-44(34-22-38)56-48(52)40-25-29-42(30-26-40)54-36-18-16-14-12-10-8-6-4-2/h19-34H,3-18,35-36H2,1-2H3.
What are the key properties of [4-[5-[4-(4-decoxybenzoyl)oxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl] 4-decoxybenzoate?
[4-[5-[4-(4-decoxybenzoyl)oxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl] 4-decoxybenzoate has a molecular weight of 775.00 g/mol, XLogP of 12.88, 26 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[4-(4-decoxybenzoyl)oxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl] 4-decoxybenzoate is sourced from PubChem (CID 132607487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).