7-[2-(tert-butylamino)ethoxy]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxychromen-4-one

C23H25NO6 — CID 25266796

IUPAC7-[2-(tert-butylamino)ethoxy]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxychromen-4-one
SMILESCC(C)(C)NCCOc1cc(O)c2c(=O)cc(-c3ccc4c(c3)OCCO4)oc2c1
InChIInChI=1S/C23H25NO6/c1-23(2,3)24-6-7-27-15-11-16(25)22-17(26)13-19(30-21(22)12-15)14-4-5-18-20(10-14)29-9-8-28-18/h4-5,10-13,24-25H,6-9H2,1-3H3
InChIKeyMYROQWDYUVKYKF-UHFFFAOYSA-N
MW411.45 g/mol
LogP3.70
Rot. Bonds5

About 7-[2-(tert-butylamino)ethoxy]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxychromen-4-one

7-[2-(tert-butylamino)ethoxy]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxychromen-4-one (PubChem CID 25266796) has the molecular formula C23H25NO6 and a molecular weight of 411.45 g/mol. Its IUPAC name is 7-[2-(tert-butylamino)ethoxy]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxychromen-4-one.

Molecular Properties

Compound Name7-[2-(tert-butylamino)ethoxy]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxychromen-4-one
PubChem CID25266796
Molecular FormulaC23H25NO6
Molecular Weight411.45 g/mol
Exact Mass411.17
IUPAC Name7-[2-(tert-butylamino)ethoxy]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxychromen-4-one
SMILESCC(C)(C)NCCOc1cc(O)c2c(=O)cc(-c3ccc4c(c3)OCCO4)oc2c1
InChIInChI=1S/C23H25NO6/c1-23(2,3)24-6-7-27-15-11-16(25)22-17(26)13-19(30-21(22)12-15)14-4-5-18-20(10-14)29-9-8-28-18/h4-5,10-13,24-25H,6-9H2,1-3H3
InChIKeyMYROQWDYUVKYKF-UHFFFAOYSA-N
XLogP3.70
TPSA90.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(tert-butylamino)ethoxy]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxychromen-4-one?
The IUPAC name of 7-[2-(tert-butylamino)ethoxy]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxychromen-4-one (CID 25266796) is 7-[2-(tert-butylamino)ethoxy]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxychromen-4-one.
What is the SMILES notation for 7-[2-(tert-butylamino)ethoxy]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxychromen-4-one?
The canonical SMILES for 7-[2-(tert-butylamino)ethoxy]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxychromen-4-one is CC(C)(C)NCCOc1cc(O)c2c(=O)cc(-c3ccc4c(c3)OCCO4)oc2c1.
What is the InChIKey of 7-[2-(tert-butylamino)ethoxy]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxychromen-4-one?
The InChIKey is MYROQWDYUVKYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO6/c1-23(2,3)24-6-7-27-15-11-16(25)22-17(26)13-19(30-21(22)12-15)14-4-5-18-20(10-14)29-9-8-28-18/h4-5,10-13,24-25H,6-9H2,1-3H3.
What are the key properties of 7-[2-(tert-butylamino)ethoxy]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxychromen-4-one?
7-[2-(tert-butylamino)ethoxy]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxychromen-4-one has a molecular weight of 411.45 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(tert-butylamino)ethoxy]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxychromen-4-one is sourced from PubChem (CID 25266796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).