tert-butyl N-[5-[5-[5-(4-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate

C29H33N3O7 — CID 86660629

IUPACtert-butyl N-[5-[5-[5-(4-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate
SMILESCCOc1ccc(-c2nc(-c3ccc4oc(C5(NC(=O)OC(C)(C)C)COC(C)(C)OC5)cc4c3)no2)cc1
InChIInChI=1S/C29H33N3O7/c1-7-34-21-11-8-18(9-12-21)25-30-24(32-39-25)19-10-13-22-20(14-19)15-23(37-22)29(16-35-28(5,6)36-17-29)31-26(33)38-27(2,3)4/h8-15H,7,16-17H2,1-6H3,(H,31,33)
InChIKeyICKZSNHYFSVBDT-UHFFFAOYSA-N
MW535.60 g/mol
LogP6.05
Rot. Bonds6

About tert-butyl N-[5-[5-[5-(4-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate

tert-butyl N-[5-[5-[5-(4-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate (PubChem CID 86660629) has the molecular formula C29H33N3O7 and a molecular weight of 535.60 g/mol. Its IUPAC name is tert-butyl N-[5-[5-[5-(4-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[5-[5-(4-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate
PubChem CID86660629
Molecular FormulaC29H33N3O7
Molecular Weight535.60 g/mol
Exact Mass535.23
IUPAC Nametert-butyl N-[5-[5-[5-(4-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate
SMILESCCOc1ccc(-c2nc(-c3ccc4oc(C5(NC(=O)OC(C)(C)C)COC(C)(C)OC5)cc4c3)no2)cc1
InChIInChI=1S/C29H33N3O7/c1-7-34-21-11-8-18(9-12-21)25-30-24(32-39-25)19-10-13-22-20(14-19)15-23(37-22)29(16-35-28(5,6)36-17-29)31-26(33)38-27(2,3)4/h8-15H,7,16-17H2,1-6H3,(H,31,33)
InChIKeyICKZSNHYFSVBDT-UHFFFAOYSA-N
XLogP6.05
TPSA118.08 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.60
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[5-[5-[5-(4-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[5-[5-[5-(3-chloro-4-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]-7-methyl-1-benzofuran-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate
CID 144611590
tert-butyl N-[5-[4-[3-deuterio-5-(3,4-diethoxyphenyl)-2H-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate
CID 144611594
N-[4-[4-[5-(4-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenoxy]phenyl]acetamide
CID 53103323
5-(4-ethoxyphenyl)-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 867105
ethyl 3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 58404461
[5-[[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]methyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamic acid
CID 66726603
1-[3-[5-(4-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-3-propan-2-ylurea
CID 50778295
5-(4-ethoxyphenyl)-1,2,4-oxadiazole-3-carboxylic acid
CID 63382902
N-[3-[5-(4-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-methylfuran-3-carboxamide
CID 35521988
4-[3-(3-tert-butyl-4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]benzamide
CID 145103072
tert-butyl N-[4-[5-(4-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]carbamate
CID 137028383
2-(3,5-dimethylphenoxy)-N-[5-(4-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]acetamide
CID 39868087

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[5-[5-(4-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate?
The IUPAC name of tert-butyl N-[5-[5-[5-(4-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate (CID 86660629) is tert-butyl N-[5-[5-[5-(4-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[5-[5-(4-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-[5-[5-(4-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate is CCOc1ccc(-c2nc(-c3ccc4oc(C5(NC(=O)OC(C)(C)C)COC(C)(C)OC5)cc4c3)no2)cc1.
What is the InChIKey of tert-butyl N-[5-[5-[5-(4-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate?
The InChIKey is ICKZSNHYFSVBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O7/c1-7-34-21-11-8-18(9-12-21)25-30-24(32-39-25)19-10-13-22-20(14-19)15-23(37-22)29(16-35-28(5,6)36-17-29)31-26(33)38-27(2,3)4/h8-15H,7,16-17H2,1-6H3,(H,31,33).
What are the key properties of tert-butyl N-[5-[5-[5-(4-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate?
tert-butyl N-[5-[5-[5-(4-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate has a molecular weight of 535.60 g/mol, XLogP of 6.05, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[5-[5-(4-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate is sourced from PubChem (CID 86660629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).