ethyl 6-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl-cyclopropylamino]hexanoate

C26H32N2O5 — CID 90861130

IUPACethyl 6-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl-cyclopropylamino]hexanoate
SMILESCCOC(=O)CCCCCN(CCOc1ccc(Oc2nc3ccccc3o2)cc1)C1CC1
InChIInChI=1S/C26H32N2O5/c1-2-30-25(29)10-4-3-7-17-28(20-11-12-20)18-19-31-21-13-15-22(16-14-21)32-26-27-23-8-5-6-9-24(23)33-26/h5-6,8-9,13-16,20H,2-4,7,10-12,17-19H2,1H3
InChIKeyHCQFWYQXYPUEDV-UHFFFAOYSA-N
MW452.55 g/mol
LogP5.59
Rot. Bonds14

About ethyl 6-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl-cyclopropylamino]hexanoate

ethyl 6-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl-cyclopropylamino]hexanoate (PubChem CID 90861130) has the molecular formula C26H32N2O5 and a molecular weight of 452.55 g/mol. Its IUPAC name is ethyl 6-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl-cyclopropylamino]hexanoate.

Molecular Properties

Compound Nameethyl 6-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl-cyclopropylamino]hexanoate
PubChem CID90861130
Molecular FormulaC26H32N2O5
Molecular Weight452.55 g/mol
Exact Mass452.23
IUPAC Nameethyl 6-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl-cyclopropylamino]hexanoate
SMILESCCOC(=O)CCCCCN(CCOc1ccc(Oc2nc3ccccc3o2)cc1)C1CC1
InChIInChI=1S/C26H32N2O5/c1-2-30-25(29)10-4-3-7-17-28(20-11-12-20)18-19-31-21-13-15-22(16-14-21)32-26-27-23-8-5-6-9-24(23)33-26/h5-6,8-9,13-16,20H,2-4,7,10-12,17-19H2,1H3
InChIKeyHCQFWYQXYPUEDV-UHFFFAOYSA-N
XLogP5.59
TPSA74.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.55
LogP ≤ 55.59
H-Bond Donors ≤ 50
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 ethyl 6-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl-cyclopropylamino]hexanoate?
The IUPAC name of ethyl 6-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl-cyclopropylamino]hexanoate (CID 90861130) is ethyl 6-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl-cyclopropylamino]hexanoate.
What is the SMILES notation for ethyl 6-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl-cyclopropylamino]hexanoate?
The canonical SMILES for ethyl 6-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl-cyclopropylamino]hexanoate is CCOC(=O)CCCCCN(CCOc1ccc(Oc2nc3ccccc3o2)cc1)C1CC1.
What is the InChIKey of ethyl 6-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl-cyclopropylamino]hexanoate?
The InChIKey is HCQFWYQXYPUEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O5/c1-2-30-25(29)10-4-3-7-17-28(20-11-12-20)18-19-31-21-13-15-22(16-14-21)32-26-27-23-8-5-6-9-24(23)33-26/h5-6,8-9,13-16,20H,2-4,7,10-12,17-19H2,1H3.
What are the key properties of ethyl 6-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl-cyclopropylamino]hexanoate?
ethyl 6-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl-cyclopropylamino]hexanoate has a molecular weight of 452.55 g/mol, XLogP of 5.59, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl-cyclopropylamino]hexanoate is sourced from PubChem (CID 90861130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).