2-[4-[(E)-2-(2,5-dibutoxyphenyl)ethenyl]phenyl]-5-(4-ethenylphenyl)-1,3,4-oxadiazole

C32H34N2O3 — CID 102212549

IUPAC2-[4-[(E)-2-(2,5-dibutoxyphenyl)ethenyl]phenyl]-5-(4-ethenylphenyl)-1,3,4-oxadiazole
SMILESC=Cc1ccc(-c2nnc(-c3ccc(/C=C/c4cc(OCCCC)ccc4OCCCC)cc3)o2)cc1
InChIInChI=1S/C32H34N2O3/c1-4-7-21-35-29-19-20-30(36-22-8-5-2)28(23-29)18-13-25-11-16-27(17-12-25)32-34-33-31(37-32)26-14-9-24(6-3)10-15-26/h6,9-20,23H,3-5,7-8,21-22H2,1-2H3/b18-13+
InChIKeyORDQPPFERQBLRZ-QGOAFFKASA-N
MW494.64 g/mol
LogP8.57
Rot. Bonds13

About 2-[4-[(E)-2-(2,5-dibutoxyphenyl)ethenyl]phenyl]-5-(4-ethenylphenyl)-1,3,4-oxadiazole

2-[4-[(E)-2-(2,5-dibutoxyphenyl)ethenyl]phenyl]-5-(4-ethenylphenyl)-1,3,4-oxadiazole (PubChem CID 102212549) has the molecular formula C32H34N2O3 and a molecular weight of 494.64 g/mol. Its IUPAC name is 2-[4-[(E)-2-(2,5-dibutoxyphenyl)ethenyl]phenyl]-5-(4-ethenylphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[4-[(E)-2-(2,5-dibutoxyphenyl)ethenyl]phenyl]-5-(4-ethenylphenyl)-1,3,4-oxadiazole
PubChem CID102212549
Molecular FormulaC32H34N2O3
Molecular Weight494.64 g/mol
Exact Mass494.26
IUPAC Name2-[4-[(E)-2-(2,5-dibutoxyphenyl)ethenyl]phenyl]-5-(4-ethenylphenyl)-1,3,4-oxadiazole
SMILESC=Cc1ccc(-c2nnc(-c3ccc(/C=C/c4cc(OCCCC)ccc4OCCCC)cc3)o2)cc1
InChIInChI=1S/C32H34N2O3/c1-4-7-21-35-29-19-20-30(36-22-8-5-2)28(23-29)18-13-25-11-16-27(17-12-25)32-34-33-31(37-32)26-14-9-24(6-3)10-15-26/h6,9-20,23H,3-5,7-8,21-22H2,1-2H3/b18-13+
InChIKeyORDQPPFERQBLRZ-QGOAFFKASA-N
XLogP8.57
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.64
LogP ≤ 58.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(E)-2-(3,4-dibutoxyphenyl)ethenyl]phenyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
CID 132601184
4-[(E)-2-[4-[5-(4-dodecoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]ethenyl]phenol
CID 136773205
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
2-(4-butylphenyl)-5-[4-(4-ethenylphenyl)phenyl]-1,3,4-oxadiazole
CID 163686771
2-[(E)-2-(4-ethynylphenyl)ethenyl]-1,4-dioctoxybenzene
CID 11655552
2-ethenyl-1,4-di(tetradecoxy)benzene
CID 102407771
2-[3-ethenyl-4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-(4-octoxyphenyl)-1,3,4-oxadiazole
CID 58468621
[(E)-2-[4-[(E)-2-[2,5-dibutoxy-4-[(E)-2-[4-[(E)-2-[dimethyl-[(E)-2-phenylethenyl]silyl]ethenyl]phenyl]ethenyl]phenyl]ethenyl]phenyl]ethenyl]-dimethyl-[(E)-2-phenylethenyl]silane
CID 100999682
2-(4-butoxyphenyl)-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 56697618
2-[2,5-diethoxy-4-[5-(4-octoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-(4-octoxyphenyl)-1,3,4-oxadiazole
CID 101367535

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-(2,5-dibutoxyphenyl)ethenyl]phenyl]-5-(4-ethenylphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[4-[(E)-2-(2,5-dibutoxyphenyl)ethenyl]phenyl]-5-(4-ethenylphenyl)-1,3,4-oxadiazole (CID 102212549) is 2-[4-[(E)-2-(2,5-dibutoxyphenyl)ethenyl]phenyl]-5-(4-ethenylphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[4-[(E)-2-(2,5-dibutoxyphenyl)ethenyl]phenyl]-5-(4-ethenylphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[4-[(E)-2-(2,5-dibutoxyphenyl)ethenyl]phenyl]-5-(4-ethenylphenyl)-1,3,4-oxadiazole is C=Cc1ccc(-c2nnc(-c3ccc(/C=C/c4cc(OCCCC)ccc4OCCCC)cc3)o2)cc1.
What is the InChIKey of 2-[4-[(E)-2-(2,5-dibutoxyphenyl)ethenyl]phenyl]-5-(4-ethenylphenyl)-1,3,4-oxadiazole?
The InChIKey is ORDQPPFERQBLRZ-QGOAFFKASA-N. The full InChI is InChI=1S/C32H34N2O3/c1-4-7-21-35-29-19-20-30(36-22-8-5-2)28(23-29)18-13-25-11-16-27(17-12-25)32-34-33-31(37-32)26-14-9-24(6-3)10-15-26/h6,9-20,23H,3-5,7-8,21-22H2,1-2H3/b18-13+.
What are the key properties of 2-[4-[(E)-2-(2,5-dibutoxyphenyl)ethenyl]phenyl]-5-(4-ethenylphenyl)-1,3,4-oxadiazole?
2-[4-[(E)-2-(2,5-dibutoxyphenyl)ethenyl]phenyl]-5-(4-ethenylphenyl)-1,3,4-oxadiazole has a molecular weight of 494.64 g/mol, XLogP of 8.57, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-(2,5-dibutoxyphenyl)ethenyl]phenyl]-5-(4-ethenylphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 102212549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).