[4-[5-[4-(4-butan-2-yloxybenzoyl)oxyphenyl]-1,3,4-oxadiazol-2-yl]phenyl] 4-butan-2-yloxybenzoate

C36H34N2O7 — CID 102597311

IUPAC[4-[5-[4-(4-butan-2-yloxybenzoyl)oxyphenyl]-1,3,4-oxadiazol-2-yl]phenyl] 4-butan-2-yloxybenzoate
SMILESCCC(C)Oc1ccc(C(=O)Oc2ccc(-c3nnc(-c4ccc(OC(=O)c5ccc(OC(C)CC)cc5)cc4)o3)cc2)cc1
InChIInChI=1S/C36H34N2O7/c1-5-23(3)41-29-19-11-27(12-20-29)35(39)43-31-15-7-25(8-16-31)33-37-38-34(45-33)26-9-17-32(18-10-26)44-36(40)28-13-21-30(22-14-28)42-24(4)6-2/h7-24H,5-6H2,1-4H3
InChIKeyJPNMNPKGPROTKH-UHFFFAOYSA-N
MW606.68 g/mol
LogP8.20
Rot. Bonds12

About [4-[5-[4-(4-butan-2-yloxybenzoyl)oxyphenyl]-1,3,4-oxadiazol-2-yl]phenyl] 4-butan-2-yloxybenzoate

[4-[5-[4-(4-butan-2-yloxybenzoyl)oxyphenyl]-1,3,4-oxadiazol-2-yl]phenyl] 4-butan-2-yloxybenzoate (PubChem CID 102597311) has the molecular formula C36H34N2O7 and a molecular weight of 606.68 g/mol. Its IUPAC name is [4-[5-[4-(4-butan-2-yloxybenzoyl)oxyphenyl]-1,3,4-oxadiazol-2-yl]phenyl] 4-butan-2-yloxybenzoate.

Molecular Properties

Compound Name[4-[5-[4-(4-butan-2-yloxybenzoyl)oxyphenyl]-1,3,4-oxadiazol-2-yl]phenyl] 4-butan-2-yloxybenzoate
PubChem CID102597311
Molecular FormulaC36H34N2O7
Molecular Weight606.68 g/mol
Exact Mass606.24
IUPAC Name[4-[5-[4-(4-butan-2-yloxybenzoyl)oxyphenyl]-1,3,4-oxadiazol-2-yl]phenyl] 4-butan-2-yloxybenzoate
SMILESCCC(C)Oc1ccc(C(=O)Oc2ccc(-c3nnc(-c4ccc(OC(=O)c5ccc(OC(C)CC)cc5)cc4)o3)cc2)cc1
InChIInChI=1S/C36H34N2O7/c1-5-23(3)41-29-19-11-27(12-20-29)35(39)43-31-15-7-25(8-16-31)33-37-38-34(45-33)26-9-17-32(18-10-26)44-36(40)28-13-21-30(22-14-28)42-24(4)6-2/h7-24H,5-6H2,1-4H3
InChIKeyJPNMNPKGPROTKH-UHFFFAOYSA-N
XLogP8.20
TPSA109.98 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.68
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[4-[5-[4-(4-octoxybenzoyl)oxyphenyl]-1,3,4-oxadiazol-2-yl]phenyl] 4-octoxybenzoate
CID 102447911
(2-oxochromen-6-yl) 4-[(2S)-butan-2-yl]oxybenzoate
CID 101397951
bis[4-[(2R)-butan-2-yl]oxyphenyl]methanone
CID 131860857
4-butan-2-yloxybenzoic acid
CID 5132695
[4-[5-[4-(3-butoxy-3-oxoprop-1-enyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl] 4-[4-(2-methylbutanoyloxy)butoxy]benzoate
CID 76574853
5-bromo-2-(4-butan-2-yloxybenzoyl)oxybenzoic acid
CID 54854474
(4-butan-2-yloxycarbonylphenyl) 4-methoxybenzoate
CID 144581628
[4-(5-undecylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl] 4-decoxybenzoate
CID 100965806
[4-[5-[5-[4-[3,4,5-tri(tetradecoxy)benzoyl]oxyphenyl]-1,3,4-oxadiazol-2-yl]-1,3,4-oxadiazol-2-yl]phenyl] 3,4,5-tri(tetradecoxy)benzoate
CID 101463030
[4-[5-[3,5-bis[5-(4-acetyloxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazol-2-yl]phenyl] acetate
CID 118041982
(4-pentoxyphenyl) 4-[4-[(2S)-octan-2-yl]oxyphenyl]benzoate
CID 14669785
[4-(4-octoxyphenyl)phenyl] 4-octan-2-yloxybenzoate
CID 14669812

Frequently Asked Questions

What is the IUPAC name of [4-[5-[4-(4-butan-2-yloxybenzoyl)oxyphenyl]-1,3,4-oxadiazol-2-yl]phenyl] 4-butan-2-yloxybenzoate?
The IUPAC name of [4-[5-[4-(4-butan-2-yloxybenzoyl)oxyphenyl]-1,3,4-oxadiazol-2-yl]phenyl] 4-butan-2-yloxybenzoate (CID 102597311) is [4-[5-[4-(4-butan-2-yloxybenzoyl)oxyphenyl]-1,3,4-oxadiazol-2-yl]phenyl] 4-butan-2-yloxybenzoate.
What is the SMILES notation for [4-[5-[4-(4-butan-2-yloxybenzoyl)oxyphenyl]-1,3,4-oxadiazol-2-yl]phenyl] 4-butan-2-yloxybenzoate?
The canonical SMILES for [4-[5-[4-(4-butan-2-yloxybenzoyl)oxyphenyl]-1,3,4-oxadiazol-2-yl]phenyl] 4-butan-2-yloxybenzoate is CCC(C)Oc1ccc(C(=O)Oc2ccc(-c3nnc(-c4ccc(OC(=O)c5ccc(OC(C)CC)cc5)cc4)o3)cc2)cc1.
What is the InChIKey of [4-[5-[4-(4-butan-2-yloxybenzoyl)oxyphenyl]-1,3,4-oxadiazol-2-yl]phenyl] 4-butan-2-yloxybenzoate?
The InChIKey is JPNMNPKGPROTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N2O7/c1-5-23(3)41-29-19-11-27(12-20-29)35(39)43-31-15-7-25(8-16-31)33-37-38-34(45-33)26-9-17-32(18-10-26)44-36(40)28-13-21-30(22-14-28)42-24(4)6-2/h7-24H,5-6H2,1-4H3.
What are the key properties of [4-[5-[4-(4-butan-2-yloxybenzoyl)oxyphenyl]-1,3,4-oxadiazol-2-yl]phenyl] 4-butan-2-yloxybenzoate?
[4-[5-[4-(4-butan-2-yloxybenzoyl)oxyphenyl]-1,3,4-oxadiazol-2-yl]phenyl] 4-butan-2-yloxybenzoate has a molecular weight of 606.68 g/mol, XLogP of 8.20, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[4-(4-butan-2-yloxybenzoyl)oxyphenyl]-1,3,4-oxadiazol-2-yl]phenyl] 4-butan-2-yloxybenzoate is sourced from PubChem (CID 102597311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).