6-[4-[5-[4-(4-pentylphenyl)phenyl]-1,3,4-oxadiazol-2-yl]phenoxy]hexyl prop-2-enoate

C34H38N2O4 — CID 87610857

IUPAC6-[4-[5-[4-(4-pentylphenyl)phenyl]-1,3,4-oxadiazol-2-yl]phenoxy]hexyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCOc1ccc(-c2nnc(-c3ccc(-c4ccc(CCCCC)cc4)cc3)o2)cc1
InChIInChI=1S/C34H38N2O4/c1-3-5-8-11-26-12-14-27(15-13-26)28-16-18-29(19-17-28)33-35-36-34(40-33)30-20-22-31(23-21-30)38-24-9-6-7-10-25-39-32(37)4-2/h4,12-23H,2-3,5-11,24-25H2,1H3
InChIKeyHDQBSIOWXXSKQP-UHFFFAOYSA-N
MW538.69 g/mol
LogP8.47
Rot. Bonds16

About 6-[4-[5-[4-(4-pentylphenyl)phenyl]-1,3,4-oxadiazol-2-yl]phenoxy]hexyl prop-2-enoate

6-[4-[5-[4-(4-pentylphenyl)phenyl]-1,3,4-oxadiazol-2-yl]phenoxy]hexyl prop-2-enoate (PubChem CID 87610857) has the molecular formula C34H38N2O4 and a molecular weight of 538.69 g/mol. Its IUPAC name is 6-[4-[5-[4-(4-pentylphenyl)phenyl]-1,3,4-oxadiazol-2-yl]phenoxy]hexyl prop-2-enoate.

Molecular Properties

Compound Name6-[4-[5-[4-(4-pentylphenyl)phenyl]-1,3,4-oxadiazol-2-yl]phenoxy]hexyl prop-2-enoate
PubChem CID87610857
Molecular FormulaC34H38N2O4
Molecular Weight538.69 g/mol
Exact Mass538.28
IUPAC Name6-[4-[5-[4-(4-pentylphenyl)phenyl]-1,3,4-oxadiazol-2-yl]phenoxy]hexyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCOc1ccc(-c2nnc(-c3ccc(-c4ccc(CCCCC)cc4)cc3)o2)cc1
InChIInChI=1S/C34H38N2O4/c1-3-5-8-11-26-12-14-27(15-13-26)28-16-18-29(19-17-28)33-35-36-34(40-33)30-20-22-31(23-21-30)38-24-9-6-7-10-25-39-32(37)4-2/h4,12-23H,2-3,5-11,24-25H2,1H3
InChIKeyHDQBSIOWXXSKQP-UHFFFAOYSA-N
XLogP8.47
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.69
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 6-[4-[5-[4-(4-pentylphenyl)phenyl]-1,3,4-oxadiazol-2-yl]phenoxy]hexyl prop-2-enoate with MolForge

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Related Compounds

6-[3-[5-[4-(4-pentylphenyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-(5-prop-2-enoyloxypentoxy)phenoxy]hexyl prop-2-enoate
CID 143836743
2-[2-[2-[2-[2-[2-[2-(4-octylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl prop-2-enoate
CID 100992588
2-(4-decoxyphenyl)-5-[4-[5-(4-decoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 3725956
2-(4-hexadecoxyphenyl)-5-[4-[5-(4-hexadecoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 102166684
2,5-bis(4-octoxyphenyl)-1,3,4-oxadiazole
CID 102447909
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-octylbenzoate
CID 118216311
[4-(4-octylphenyl)phenyl] prop-2-enoate
CID 20751952
2-[5-(4-heptylphenyl)-2-[4-(2-hydroxyethoxy)phenyl]phenyl]ethyl prop-2-enoate
CID 134193675
2-[4-[(E)-2-[4-(4-butoxyphenyl)phenyl]ethenyl]phenyl]ethyl prop-2-enoate
CID 130373833
2-methoxyethyl prop-2-enoate;1-methoxyhexane;2-(4-methylphenyl)-5-[4-[(E)-prop-1-enyl]phenyl]-1,3,4-oxadiazole
CID 91561589
[4-(4-ethylphenoxy)carbonylphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;pentakis([4-(4-methylphenoxy)carbonylphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate);[4-(4-pentylphenoxy)carbonylphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 158853417
[4-(4-octadecoxyphenyl)phenyl] prop-2-enoate
CID 122382243

Frequently Asked Questions

What is the IUPAC name of 6-[4-[5-[4-(4-pentylphenyl)phenyl]-1,3,4-oxadiazol-2-yl]phenoxy]hexyl prop-2-enoate?
The IUPAC name of 6-[4-[5-[4-(4-pentylphenyl)phenyl]-1,3,4-oxadiazol-2-yl]phenoxy]hexyl prop-2-enoate (CID 87610857) is 6-[4-[5-[4-(4-pentylphenyl)phenyl]-1,3,4-oxadiazol-2-yl]phenoxy]hexyl prop-2-enoate.
What is the SMILES notation for 6-[4-[5-[4-(4-pentylphenyl)phenyl]-1,3,4-oxadiazol-2-yl]phenoxy]hexyl prop-2-enoate?
The canonical SMILES for 6-[4-[5-[4-(4-pentylphenyl)phenyl]-1,3,4-oxadiazol-2-yl]phenoxy]hexyl prop-2-enoate is C=CC(=O)OCCCCCCOc1ccc(-c2nnc(-c3ccc(-c4ccc(CCCCC)cc4)cc3)o2)cc1.
What is the InChIKey of 6-[4-[5-[4-(4-pentylphenyl)phenyl]-1,3,4-oxadiazol-2-yl]phenoxy]hexyl prop-2-enoate?
The InChIKey is HDQBSIOWXXSKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N2O4/c1-3-5-8-11-26-12-14-27(15-13-26)28-16-18-29(19-17-28)33-35-36-34(40-33)30-20-22-31(23-21-30)38-24-9-6-7-10-25-39-32(37)4-2/h4,12-23H,2-3,5-11,24-25H2,1H3.
What are the key properties of 6-[4-[5-[4-(4-pentylphenyl)phenyl]-1,3,4-oxadiazol-2-yl]phenoxy]hexyl prop-2-enoate?
6-[4-[5-[4-(4-pentylphenyl)phenyl]-1,3,4-oxadiazol-2-yl]phenoxy]hexyl prop-2-enoate has a molecular weight of 538.69 g/mol, XLogP of 8.47, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[5-[4-(4-pentylphenyl)phenyl]-1,3,4-oxadiazol-2-yl]phenoxy]hexyl prop-2-enoate is sourced from PubChem (CID 87610857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).