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

C42H50N2O7 — CID 143836743

IUPAC6-[3-[5-[4-(4-pentylphenyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-(5-prop-2-enoyloxypentoxy)phenoxy]hexyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCOc1cc(OCCCCCOC(=O)C=C)cc(-c2nnc(-c3ccc(-c4ccc(CCCCC)cc4)cc3)o2)c1
InChIInChI=1S/C42H50N2O7/c1-4-7-11-16-32-17-19-33(20-18-32)34-21-23-35(24-22-34)41-43-44-42(51-41)36-29-37(47-25-12-8-9-13-27-49-39(45)5-2)31-38(30-36)48-26-14-10-15-28-50-40(46)6-3/h5-6,17-24,29-31H,2-4,7-16,25-28H2,1H3
InChIKeyBUZLCJBXZKMHHW-UHFFFAOYSA-N
MW694.87 g/mol
LogP9.75
Rot. Bonds24

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

6-[3-[5-[4-(4-pentylphenyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-(5-prop-2-enoyloxypentoxy)phenoxy]hexyl prop-2-enoate (PubChem CID 143836743) has the molecular formula C42H50N2O7 and a molecular weight of 694.87 g/mol. Its IUPAC name is 6-[3-[5-[4-(4-pentylphenyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-(5-prop-2-enoyloxypentoxy)phenoxy]hexyl prop-2-enoate.

Molecular Properties

Compound Name6-[3-[5-[4-(4-pentylphenyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-(5-prop-2-enoyloxypentoxy)phenoxy]hexyl prop-2-enoate
PubChem CID143836743
Molecular FormulaC42H50N2O7
Molecular Weight694.87 g/mol
Exact Mass694.36
IUPAC Name6-[3-[5-[4-(4-pentylphenyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-(5-prop-2-enoyloxypentoxy)phenoxy]hexyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCOc1cc(OCCCCCOC(=O)C=C)cc(-c2nnc(-c3ccc(-c4ccc(CCCCC)cc4)cc3)o2)c1
InChIInChI=1S/C42H50N2O7/c1-4-7-11-16-32-17-19-33(20-18-32)34-21-23-35(24-22-34)41-43-44-42(51-41)36-29-37(47-25-12-8-9-13-27-49-39(45)5-2)31-38(30-36)48-26-14-10-15-28-50-40(46)6-3/h5-6,17-24,29-31H,2-4,7-16,25-28H2,1H3
InChIKeyBUZLCJBXZKMHHW-UHFFFAOYSA-N
XLogP9.75
TPSA109.98 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.87
LogP ≤ 59.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Related Compounds

6-[4-[5-[4-(4-pentylphenyl)phenyl]-1,3,4-oxadiazol-2-yl]phenoxy]hexyl prop-2-enoate
CID 87610857
2-[2-[2-[2-[2-[2-[2-(4-octylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl prop-2-enoate
CID 100992588
2-methoxyethyl prop-2-enoate;1-methoxyhexane;2-(4-methylphenyl)-5-[4-[(E)-prop-1-enyl]phenyl]-1,3,4-oxadiazole
CID 91561589
2-[3-heptoxy-5-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 101405011
2-[5-(4-heptylphenyl)-2-[4-(2-hydroxyethoxy)phenyl]phenyl]ethyl prop-2-enoate
CID 134193675
[4-(4-octylphenyl)phenyl] prop-2-enoate
CID 20751952
4-[4-(4-pyridin-4-ylphenyl)phenyl]butyl prop-2-enoate
CID 142376976
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-octylbenzoate
CID 118216311
4-(4-phenylphenyl)butyl prop-2-enoate
CID 171768287
3-[4-[4-(7-pentyl-9H-fluoren-2-yl)phenyl]phenoxy]propyl prop-2-enoate
CID 23527476
2-(4-decoxyphenyl)-5-[4-[5-(4-decoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 3725956
2,5-bis(4-octoxyphenyl)-1,3,4-oxadiazole
CID 102447909

Frequently Asked Questions

What is the IUPAC name of 6-[3-[5-[4-(4-pentylphenyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-(5-prop-2-enoyloxypentoxy)phenoxy]hexyl prop-2-enoate?
The IUPAC name of 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) is 6-[3-[5-[4-(4-pentylphenyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-(5-prop-2-enoyloxypentoxy)phenoxy]hexyl prop-2-enoate.
What is the SMILES notation for 6-[3-[5-[4-(4-pentylphenyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-(5-prop-2-enoyloxypentoxy)phenoxy]hexyl prop-2-enoate?
The canonical SMILES for 6-[3-[5-[4-(4-pentylphenyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-(5-prop-2-enoyloxypentoxy)phenoxy]hexyl prop-2-enoate is C=CC(=O)OCCCCCCOc1cc(OCCCCCOC(=O)C=C)cc(-c2nnc(-c3ccc(-c4ccc(CCCCC)cc4)cc3)o2)c1.
What is the InChIKey of 6-[3-[5-[4-(4-pentylphenyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-(5-prop-2-enoyloxypentoxy)phenoxy]hexyl prop-2-enoate?
The InChIKey is BUZLCJBXZKMHHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50N2O7/c1-4-7-11-16-32-17-19-33(20-18-32)34-21-23-35(24-22-34)41-43-44-42(51-41)36-29-37(47-25-12-8-9-13-27-49-39(45)5-2)31-38(30-36)48-26-14-10-15-28-50-40(46)6-3/h5-6,17-24,29-31H,2-4,7-16,25-28H2,1H3.
What are the key properties of 6-[3-[5-[4-(4-pentylphenyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-(5-prop-2-enoyloxypentoxy)phenoxy]hexyl prop-2-enoate?
6-[3-[5-[4-(4-pentylphenyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-(5-prop-2-enoyloxypentoxy)phenoxy]hexyl prop-2-enoate has a molecular weight of 694.87 g/mol, XLogP of 9.75, 24 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[5-[4-(4-pentylphenyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-(5-prop-2-enoyloxypentoxy)phenoxy]hexyl prop-2-enoate is sourced from PubChem (CID 143836743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).