4-tert-butylbenzamide;ethane;methyl 3-[4-[5-(4-heptoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]propanoate;(E)-3-methylpent-2-ene

C44H63N3O5 — CID 144758595

IUPAC4-tert-butylbenzamide;ethane;methyl 3-[4-[5-(4-heptoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]propanoate;(E)-3-methylpent-2-ene
SMILESC/C=C(\C)CC.CC.CC(C)(C)c1ccc(C(N)=O)cc1.CCCCCCCOc1ccc(-c2nnc(-c3ccc(CCC(=O)OC)cc3)o2)cc1
InChIInChI=1S/C25H30N2O4.C11H15NO.C6H12.C2H6/c1-3-4-5-6-7-18-30-22-15-13-21(14-16-22)25-27-26-24(31-25)20-11-8-19(9-12-20)10-17-23(28)29-2;1-11(2,3)9-6-4-8(5-7-9)10(12)13;1-4-6(3)5-2;1-2/h8-9,11-16H,3-7,10,17-18H2,1-2H3;4-7H,1-3H3,(H2,12,13);4H,5H2,1-3H3;1-2H3/b;;6-4+;
InChIKeyKCFTVHIVQJVEOJ-YSLSNEFISA-N
MW714.00 g/mol
LogP11.33
Rot. Bonds14

About 4-tert-butylbenzamide;ethane;methyl 3-[4-[5-(4-heptoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]propanoate;(E)-3-methylpent-2-ene

4-tert-butylbenzamide;ethane;methyl 3-[4-[5-(4-heptoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]propanoate;(E)-3-methylpent-2-ene (PubChem CID 144758595) has the molecular formula C44H63N3O5 and a molecular weight of 714.00 g/mol. Its IUPAC name is 4-tert-butylbenzamide;ethane;methyl 3-[4-[5-(4-heptoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]propanoate;(E)-3-methylpent-2-ene.

Molecular Properties

Compound Name4-tert-butylbenzamide;ethane;methyl 3-[4-[5-(4-heptoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]propanoate;(E)-3-methylpent-2-ene
PubChem CID144758595
Molecular FormulaC44H63N3O5
Molecular Weight714.00 g/mol
Exact Mass713.48
IUPAC Name4-tert-butylbenzamide;ethane;methyl 3-[4-[5-(4-heptoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]propanoate;(E)-3-methylpent-2-ene
SMILESC/C=C(\C)CC.CC.CC(C)(C)c1ccc(C(N)=O)cc1.CCCCCCCOc1ccc(-c2nnc(-c3ccc(CCC(=O)OC)cc3)o2)cc1
InChIInChI=1S/C25H30N2O4.C11H15NO.C6H12.C2H6/c1-3-4-5-6-7-18-30-22-15-13-21(14-16-22)25-27-26-24(31-25)20-11-8-19(9-12-20)10-17-23(28)29-2;1-11(2,3)9-6-4-8(5-7-9)10(12)13;1-4-6(3)5-2;1-2/h8-9,11-16H,3-7,10,17-18H2,1-2H3;4-7H,1-3H3,(H2,12,13);4H,5H2,1-3H3;1-2H3/b;;6-4+;
InChIKeyKCFTVHIVQJVEOJ-YSLSNEFISA-N
XLogP11.33
TPSA117.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.00
LogP ≤ 511.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(4-heptoxyphenyl)propanoate
CID 82646253
6-[4-[5-[4-(4-pentylphenyl)phenyl]-1,3,4-oxadiazol-2-yl]phenoxy]hexyl prop-2-enoate
CID 87610857
methyl 3-[2-[(4-tert-butylbenzoyl)amino]-4-[3-(4-heptoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]propanoate
CID 140611556
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
2-(4-hexadecoxyphenyl)-5-[4-[5-(4-hexadecoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 102166684
[4-[5-[4-(4-octoxybenzoyl)oxyphenyl]-1,3,4-oxadiazol-2-yl]phenyl] 4-octoxybenzoate
CID 102447911
methyl 3-[4-(2-butoxy-2-oxoethoxy)phenyl]propanoate
CID 143068523
methyl (2S)-2-[(4-tert-butylbenzoyl)amino]-2-[4-[5-(4-heptoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoate
CID 172686948
methyl 3-(4-propoxyphenyl)propanoate
CID 22949961
methyl 3-(4-carbamoylphenoxy)propanoate
CID 28879864
octyl 4-[2-(4-tert-butylphenoxy)ethoxy]benzoate
CID 135297906

Frequently Asked Questions

What is the IUPAC name of 4-tert-butylbenzamide;ethane;methyl 3-[4-[5-(4-heptoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]propanoate;(E)-3-methylpent-2-ene?
The IUPAC name of 4-tert-butylbenzamide;ethane;methyl 3-[4-[5-(4-heptoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]propanoate;(E)-3-methylpent-2-ene (CID 144758595) is 4-tert-butylbenzamide;ethane;methyl 3-[4-[5-(4-heptoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]propanoate;(E)-3-methylpent-2-ene.
What is the SMILES notation for 4-tert-butylbenzamide;ethane;methyl 3-[4-[5-(4-heptoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]propanoate;(E)-3-methylpent-2-ene?
The canonical SMILES for 4-tert-butylbenzamide;ethane;methyl 3-[4-[5-(4-heptoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]propanoate;(E)-3-methylpent-2-ene is C/C=C(\C)CC.CC.CC(C)(C)c1ccc(C(N)=O)cc1.CCCCCCCOc1ccc(-c2nnc(-c3ccc(CCC(=O)OC)cc3)o2)cc1.
What is the InChIKey of 4-tert-butylbenzamide;ethane;methyl 3-[4-[5-(4-heptoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]propanoate;(E)-3-methylpent-2-ene?
The InChIKey is KCFTVHIVQJVEOJ-YSLSNEFISA-N. The full InChI is InChI=1S/C25H30N2O4.C11H15NO.C6H12.C2H6/c1-3-4-5-6-7-18-30-22-15-13-21(14-16-22)25-27-26-24(31-25)20-11-8-19(9-12-20)10-17-23(28)29-2;1-11(2,3)9-6-4-8(5-7-9)10(12)13;1-4-6(3)5-2;1-2/h8-9,11-16H,3-7,10,17-18H2,1-2H3;4-7H,1-3H3,(H2,12,13);4H,5H2,1-3H3;1-2H3/b;;6-4+;.
What are the key properties of 4-tert-butylbenzamide;ethane;methyl 3-[4-[5-(4-heptoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]propanoate;(E)-3-methylpent-2-ene?
4-tert-butylbenzamide;ethane;methyl 3-[4-[5-(4-heptoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]propanoate;(E)-3-methylpent-2-ene has a molecular weight of 714.00 g/mol, XLogP of 11.33, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylbenzamide;ethane;methyl 3-[4-[5-(4-heptoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]propanoate;(E)-3-methylpent-2-ene is sourced from PubChem (CID 144758595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).