tert-butyl 2-[2-[4-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-2-thiophen-2-ylphenoxy]ethyl-methylamino]acetate

C30H35NO5S — CID 91165831

IUPACtert-butyl 2-[2-[4-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-2-thiophen-2-ylphenoxy]ethyl-methylamino]acetate
SMILESCN(CCOc1ccc(C2=COC=C(CC3=CC=CCC3)O2)cc1-c1cccs1)CC(=O)OC(C)(C)C
InChIInChI=1S/C30H35NO5S/c1-30(2,3)36-29(32)19-31(4)14-15-34-26-13-12-23(18-25(26)28-11-8-16-37-28)27-21-33-20-24(35-27)17-22-9-6-5-7-10-22/h5-6,8-9,11-13,16,18,20-21H,7,10,14-15,17,19H2,1-4H3
InChIKeyKBVHUMGPJANMGB-UHFFFAOYSA-N
MW521.68 g/mol
LogP6.92
Rot. Bonds10

About tert-butyl 2-[2-[4-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-2-thiophen-2-ylphenoxy]ethyl-methylamino]acetate

tert-butyl 2-[2-[4-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-2-thiophen-2-ylphenoxy]ethyl-methylamino]acetate (PubChem CID 91165831) has the molecular formula C30H35NO5S and a molecular weight of 521.68 g/mol. Its IUPAC name is tert-butyl 2-[2-[4-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-2-thiophen-2-ylphenoxy]ethyl-methylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-[4-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-2-thiophen-2-ylphenoxy]ethyl-methylamino]acetate
PubChem CID91165831
Molecular FormulaC30H35NO5S
Molecular Weight521.68 g/mol
Exact Mass521.22
IUPAC Nametert-butyl 2-[2-[4-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-2-thiophen-2-ylphenoxy]ethyl-methylamino]acetate
SMILESCN(CCOc1ccc(C2=COC=C(CC3=CC=CCC3)O2)cc1-c1cccs1)CC(=O)OC(C)(C)C
InChIInChI=1S/C30H35NO5S/c1-30(2,3)36-29(32)19-31(4)14-15-34-26-13-12-23(18-25(26)28-11-8-16-37-28)27-21-33-20-24(35-27)17-22-9-6-5-7-10-22/h5-6,8-9,11-13,16,18,20-21H,7,10,14-15,17,19H2,1-4H3
InChIKeyKBVHUMGPJANMGB-UHFFFAOYSA-N
XLogP6.92
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.68
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[4-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-2-thiophen-2-ylphenoxy]ethyl-methylamino]acetate?
The IUPAC name of tert-butyl 2-[2-[4-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-2-thiophen-2-ylphenoxy]ethyl-methylamino]acetate (CID 91165831) is tert-butyl 2-[2-[4-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-2-thiophen-2-ylphenoxy]ethyl-methylamino]acetate.
What is the SMILES notation for tert-butyl 2-[2-[4-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-2-thiophen-2-ylphenoxy]ethyl-methylamino]acetate?
The canonical SMILES for tert-butyl 2-[2-[4-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-2-thiophen-2-ylphenoxy]ethyl-methylamino]acetate is CN(CCOc1ccc(C2=COC=C(CC3=CC=CCC3)O2)cc1-c1cccs1)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[2-[4-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-2-thiophen-2-ylphenoxy]ethyl-methylamino]acetate?
The InChIKey is KBVHUMGPJANMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO5S/c1-30(2,3)36-29(32)19-31(4)14-15-34-26-13-12-23(18-25(26)28-11-8-16-37-28)27-21-33-20-24(35-27)17-22-9-6-5-7-10-22/h5-6,8-9,11-13,16,18,20-21H,7,10,14-15,17,19H2,1-4H3.
What are the key properties of tert-butyl 2-[2-[4-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-2-thiophen-2-ylphenoxy]ethyl-methylamino]acetate?
tert-butyl 2-[2-[4-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-2-thiophen-2-ylphenoxy]ethyl-methylamino]acetate has a molecular weight of 521.68 g/mol, XLogP of 6.92, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[4-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-2-thiophen-2-ylphenoxy]ethyl-methylamino]acetate is sourced from PubChem (CID 91165831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).