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

C31H39N3O8 — CID 144611594

IUPACtert-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
SMILES[2H]C1(c2cccc3oc(C4(NC(=O)OC(C)(C)C)COC(C)(C)OC4)cc23)N=C(c2ccc(OCC)c(OCC)c2)ON1
InChIInChI=1S/C31H39N3O8/c1-8-36-23-14-13-19(15-24(23)37-9-2)27-32-26(34-42-27)20-11-10-12-22-21(20)16-25(40-22)31(17-38-30(6,7)39-18-31)33-28(35)41-29(3,4)5/h10-16,26,34H,8-9,17-18H2,1-7H3,(H,33,35)/i26D
InChIKeyCJVYEXJAYYODSR-HKAOEGRMSA-N
MW582.67 g/mol
LogP5.71
Rot. Bonds8

About 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

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 (PubChem CID 144611594) has the molecular formula C31H39N3O8 and a molecular weight of 582.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID144611594
Molecular FormulaC31H39N3O8
Molecular Weight582.67 g/mol
Exact Mass582.28
IUPAC Nametert-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
SMILES[2H]C1(c2cccc3oc(C4(NC(=O)OC(C)(C)C)COC(C)(C)OC4)cc23)N=C(c2ccc(OCC)c(OCC)c2)ON1
InChIInChI=1S/C31H39N3O8/c1-8-36-23-14-13-19(15-24(23)37-9-2)27-32-26(34-42-27)20-11-10-12-22-21(20)16-25(40-22)31(17-38-30(6,7)39-18-31)33-28(35)41-29(3,4)5/h10-16,26,34H,8-9,17-18H2,1-7H3,(H,33,35)/i26D
InChIKeyCJVYEXJAYYODSR-HKAOEGRMSA-N
XLogP5.71
TPSA122.01 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.67
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]C1(c2cccc3oc(C4(NC(=O)OC(C)(C)C)COC(C)(C)OC4)cc23)N=C(c2ccc(OCC)c(OCC)c2)ON1.
What is the InChIKey of 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?
The InChIKey is CJVYEXJAYYODSR-HKAOEGRMSA-N. The full InChI is InChI=1S/C31H39N3O8/c1-8-36-23-14-13-19(15-24(23)37-9-2)27-32-26(34-42-27)20-11-10-12-22-21(20)16-25(40-22)31(17-38-30(6,7)39-18-31)33-28(35)41-29(3,4)5/h10-16,26,34H,8-9,17-18H2,1-7H3,(H,33,35)/i26D.
What are the key properties of 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?
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 has a molecular weight of 582.67 g/mol, XLogP of 5.71, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144611594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).