tert-butyl 4-azidobutanoate;tert-butyl 4-[4-[2-(2-phenylphenoxy)ethyl]triazol-1-yl]butanoate;1-but-3-ynoxy-2-phenylbenzene;ethane;methane

C58H90N6O6 — CID 160893386

IUPACtert-butyl 4-azidobutanoate;tert-butyl 4-[4-[2-(2-phenylphenoxy)ethyl]triazol-1-yl]butanoate;1-but-3-ynoxy-2-phenylbenzene;ethane;methane
SMILESC.C.C#CCCOc1ccccc1-c1ccccc1.CC.CC.CC.CC.CC(C)(C)OC(=O)CCCN=[N+]=[N-].CC(C)(C)OC(=O)CCCn1cc(CCOc2ccccc2-c2ccccc2)nn1
InChIInChI=1S/C24H29N3O3.C16H14O.C8H15N3O2.4C2H6.2CH4/c1-24(2,3)30-23(28)14-9-16-27-18-20(25-26-27)15-17-29-22-13-8-7-12-21(22)19-10-5-4-6-11-19;1-2-3-13-17-16-12-8-7-11-15(16)14-9-5-4-6-10-14;1-8(2,3)13-7(12)5-4-6-10-11-9;4*1-2;;/h4-8,10-13,18H,9,14-17H2,1-3H3;1,4-12H,3,13H2;4-6H2,1-3H3;4*1-2H3;2*1H4
InChIKeySOOGRAVUSCONTL-UHFFFAOYSA-N
MW967.39 g/mol
LogP16.24
Rot. Bonds17

About tert-butyl 4-azidobutanoate;tert-butyl 4-[4-[2-(2-phenylphenoxy)ethyl]triazol-1-yl]butanoate;1-but-3-ynoxy-2-phenylbenzene;ethane;methane

tert-butyl 4-azidobutanoate;tert-butyl 4-[4-[2-(2-phenylphenoxy)ethyl]triazol-1-yl]butanoate;1-but-3-ynoxy-2-phenylbenzene;ethane;methane (PubChem CID 160893386) has the molecular formula C58H90N6O6 and a molecular weight of 967.39 g/mol. Its IUPAC name is tert-butyl 4-azidobutanoate;tert-butyl 4-[4-[2-(2-phenylphenoxy)ethyl]triazol-1-yl]butanoate;1-but-3-ynoxy-2-phenylbenzene;ethane;methane.

Molecular Properties

Compound Nametert-butyl 4-azidobutanoate;tert-butyl 4-[4-[2-(2-phenylphenoxy)ethyl]triazol-1-yl]butanoate;1-but-3-ynoxy-2-phenylbenzene;ethane;methane
PubChem CID160893386
Molecular FormulaC58H90N6O6
Molecular Weight967.39 g/mol
Exact Mass966.69
IUPAC Nametert-butyl 4-azidobutanoate;tert-butyl 4-[4-[2-(2-phenylphenoxy)ethyl]triazol-1-yl]butanoate;1-but-3-ynoxy-2-phenylbenzene;ethane;methane
SMILESC.C.C#CCCOc1ccccc1-c1ccccc1.CC.CC.CC.CC.CC(C)(C)OC(=O)CCCN=[N+]=[N-].CC(C)(C)OC(=O)CCCn1cc(CCOc2ccccc2-c2ccccc2)nn1
InChIInChI=1S/C24H29N3O3.C16H14O.C8H15N3O2.4C2H6.2CH4/c1-24(2,3)30-23(28)14-9-16-27-18-20(25-26-27)15-17-29-22-13-8-7-12-21(22)19-10-5-4-6-11-19;1-2-3-13-17-16-12-8-7-11-15(16)14-9-5-4-6-10-14;1-8(2,3)13-7(12)5-4-6-10-11-9;4*1-2;;/h4-8,10-13,18H,9,14-17H2,1-3H3;1,4-12H,3,13H2;4-6H2,1-3H3;4*1-2H3;2*1H4
InChIKeySOOGRAVUSCONTL-UHFFFAOYSA-N
XLogP16.24
TPSA150.53 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500967.39
LogP ≤ 516.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

4-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]-1-(1H-pyrrol-2-yl)butan-1-one;N-(2-azidoethyl)-1H-pyrrole-2-carboxamide;tert-butyl 2-amino-4-hept-6-ynylimidazole-1-carboxylate;methane
CID 157474253
4-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]-1-(4-hexylphenyl)butan-1-one;N-(2-azidoethyl)-4-hexylbenzamide;tert-butyl 2-amino-4-hept-6-ynylimidazole-1-carboxylate;methane;hydrochloride
CID 159198165
3-[4-[[3-azidopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]triazol-1-yl]propyl acetate
CID 161298374
3-[1-[6-(2-phenylphenoxy)hexyl]triazol-4-yl]pyridine
CID 86305870
tert-butyl 2-[2-[1-(2-ethoxyphenyl)triazol-4-yl]ethoxy]acetate
CID 167919080
tert-butyl 2-[2-[4-(2-bromoethyl)triazol-1-yl]ethoxy]acetate
CID 166068597
tert-butyl 4-(4-azidobutyl)imidazole-1-carboxylate
CID 51355162
4-[2-[6-(4-pyridin-3-yltriazol-1-yl)hexoxy]phenyl]benzoic acid
CID 86305814
1-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-4-(4-methoxyphenyl)butan-2-one;1-azido-4-(4-methoxyphenyl)butan-2-one;tert-butyl 2-amino-4-pent-4-ynylimidazole-1-carboxylate;methane;hydrochloride
CID 159058901
tert-butyl 2-[2-[[4-[2-(2-azidoethoxy)phenyl]-1,3-thiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate
CID 146452346
2-[1-[2-(2-chlorophenoxy)ethyl]triazol-4-yl]ethanol
CID 55066947
(2-phenylphenyl) 7-(4-pyridin-3-yltriazol-1-yl)heptanoate
CID 45483914

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-azidobutanoate;tert-butyl 4-[4-[2-(2-phenylphenoxy)ethyl]triazol-1-yl]butanoate;1-but-3-ynoxy-2-phenylbenzene;ethane;methane?
The IUPAC name of tert-butyl 4-azidobutanoate;tert-butyl 4-[4-[2-(2-phenylphenoxy)ethyl]triazol-1-yl]butanoate;1-but-3-ynoxy-2-phenylbenzene;ethane;methane (CID 160893386) is tert-butyl 4-azidobutanoate;tert-butyl 4-[4-[2-(2-phenylphenoxy)ethyl]triazol-1-yl]butanoate;1-but-3-ynoxy-2-phenylbenzene;ethane;methane.
What is the SMILES notation for tert-butyl 4-azidobutanoate;tert-butyl 4-[4-[2-(2-phenylphenoxy)ethyl]triazol-1-yl]butanoate;1-but-3-ynoxy-2-phenylbenzene;ethane;methane?
The canonical SMILES for tert-butyl 4-azidobutanoate;tert-butyl 4-[4-[2-(2-phenylphenoxy)ethyl]triazol-1-yl]butanoate;1-but-3-ynoxy-2-phenylbenzene;ethane;methane is C.C.C#CCCOc1ccccc1-c1ccccc1.CC.CC.CC.CC.CC(C)(C)OC(=O)CCCN=[N+]=[N-].CC(C)(C)OC(=O)CCCn1cc(CCOc2ccccc2-c2ccccc2)nn1.
What is the InChIKey of tert-butyl 4-azidobutanoate;tert-butyl 4-[4-[2-(2-phenylphenoxy)ethyl]triazol-1-yl]butanoate;1-but-3-ynoxy-2-phenylbenzene;ethane;methane?
The InChIKey is SOOGRAVUSCONTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3.C16H14O.C8H15N3O2.4C2H6.2CH4/c1-24(2,3)30-23(28)14-9-16-27-18-20(25-26-27)15-17-29-22-13-8-7-12-21(22)19-10-5-4-6-11-19;1-2-3-13-17-16-12-8-7-11-15(16)14-9-5-4-6-10-14;1-8(2,3)13-7(12)5-4-6-10-11-9;4*1-2;;/h4-8,10-13,18H,9,14-17H2,1-3H3;1,4-12H,3,13H2;4-6H2,1-3H3;4*1-2H3;2*1H4.
What are the key properties of tert-butyl 4-azidobutanoate;tert-butyl 4-[4-[2-(2-phenylphenoxy)ethyl]triazol-1-yl]butanoate;1-but-3-ynoxy-2-phenylbenzene;ethane;methane?
tert-butyl 4-azidobutanoate;tert-butyl 4-[4-[2-(2-phenylphenoxy)ethyl]triazol-1-yl]butanoate;1-but-3-ynoxy-2-phenylbenzene;ethane;methane has a molecular weight of 967.39 g/mol, XLogP of 16.24, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-azidobutanoate;tert-butyl 4-[4-[2-(2-phenylphenoxy)ethyl]triazol-1-yl]butanoate;1-but-3-ynoxy-2-phenylbenzene;ethane;methane is sourced from PubChem (CID 160893386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).