[4-[5-[4-(4-nonoxybenzoyl)oxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl] 4-nonoxybenzoate

C46H54N2O7 — CID 101493245

IUPAC[4-[5-[4-(4-nonoxybenzoyl)oxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl] 4-nonoxybenzoate
SMILESCCCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3noc(-c4ccc(OC(=O)c5ccc(OCCCCCCCCC)cc5)cc4)n3)cc2)cc1
InChIInChI=1S/C46H54N2O7/c1-3-5-7-9-11-13-15-33-51-39-25-21-37(22-26-39)45(49)53-41-29-17-35(18-30-41)43-47-44(55-48-43)36-19-31-42(32-20-36)54-46(50)38-23-27-40(28-24-38)52-34-16-14-12-10-8-6-4-2/h17-32H,3-16,33-34H2,1-2H3
InChIKeyWEUYCDLFDOUARQ-UHFFFAOYSA-N
MW746.95 g/mol
LogP12.10
Rot. Bonds24

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

[4-[5-[4-(4-nonoxybenzoyl)oxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl] 4-nonoxybenzoate (PubChem CID 101493245) has the molecular formula C46H54N2O7 and a molecular weight of 746.95 g/mol. Its IUPAC name is [4-[5-[4-(4-nonoxybenzoyl)oxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl] 4-nonoxybenzoate.

Molecular Properties

Compound Name[4-[5-[4-(4-nonoxybenzoyl)oxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl] 4-nonoxybenzoate
PubChem CID101493245
Molecular FormulaC46H54N2O7
Molecular Weight746.95 g/mol
Exact Mass746.39
IUPAC Name[4-[5-[4-(4-nonoxybenzoyl)oxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl] 4-nonoxybenzoate
SMILESCCCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3noc(-c4ccc(OC(=O)c5ccc(OCCCCCCCCC)cc5)cc4)n3)cc2)cc1
InChIInChI=1S/C46H54N2O7/c1-3-5-7-9-11-13-15-33-51-39-25-21-37(22-26-39)45(49)53-41-29-17-35(18-30-41)43-47-44(55-48-43)36-19-31-42(32-20-36)54-46(50)38-23-27-40(28-24-38)52-34-16-14-12-10-8-6-4-2/h17-32H,3-16,33-34H2,1-2H3
InChIKeyWEUYCDLFDOUARQ-UHFFFAOYSA-N
XLogP12.10
TPSA109.98 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.95
LogP ≤ 512.10
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-decoxybenzoyl)oxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl] 4-decoxybenzoate
CID 132607487
[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-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
CID 122380528
(4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 23172652
[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
(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-nonoxybenzoyl)oxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl] 4-nonoxybenzoate?
The IUPAC name of [4-[5-[4-(4-nonoxybenzoyl)oxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl] 4-nonoxybenzoate (CID 101493245) is [4-[5-[4-(4-nonoxybenzoyl)oxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl] 4-nonoxybenzoate.
What is the SMILES notation for [4-[5-[4-(4-nonoxybenzoyl)oxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl] 4-nonoxybenzoate?
The canonical SMILES for [4-[5-[4-(4-nonoxybenzoyl)oxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl] 4-nonoxybenzoate is CCCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3noc(-c4ccc(OC(=O)c5ccc(OCCCCCCCCC)cc5)cc4)n3)cc2)cc1.
What is the InChIKey of [4-[5-[4-(4-nonoxybenzoyl)oxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl] 4-nonoxybenzoate?
The InChIKey is WEUYCDLFDOUARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H54N2O7/c1-3-5-7-9-11-13-15-33-51-39-25-21-37(22-26-39)45(49)53-41-29-17-35(18-30-41)43-47-44(55-48-43)36-19-31-42(32-20-36)54-46(50)38-23-27-40(28-24-38)52-34-16-14-12-10-8-6-4-2/h17-32H,3-16,33-34H2,1-2H3.
What are the key properties of [4-[5-[4-(4-nonoxybenzoyl)oxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl] 4-nonoxybenzoate?
[4-[5-[4-(4-nonoxybenzoyl)oxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl] 4-nonoxybenzoate has a molecular weight of 746.95 g/mol, XLogP of 12.10, 24 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[4-(4-nonoxybenzoyl)oxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl] 4-nonoxybenzoate is sourced from PubChem (CID 101493245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).