ethyl 2-[7-(2-methoxyethoxy)benzo[e][1,2]benzoxazol-1-yl]acetate

C18H19NO5 — CID 167001179

IUPACethyl 2-[7-(2-methoxyethoxy)benzo[e][1,2]benzoxazol-1-yl]acetate
SMILESCCOC(=O)Cc1noc2ccc3cc(OCCOC)ccc3c12
InChIInChI=1S/C18H19NO5/c1-3-22-17(20)11-15-18-14-6-5-13(23-9-8-21-2)10-12(14)4-7-16(18)24-19-15/h4-7,10H,3,8-9,11H2,1-2H3
InChIKeyIOCVFVBZGGXUKB-UHFFFAOYSA-N
MW329.35 g/mol
LogP3.11
Rot. Bonds7

About ethyl 2-[7-(2-methoxyethoxy)benzo[e][1,2]benzoxazol-1-yl]acetate

ethyl 2-[7-(2-methoxyethoxy)benzo[e][1,2]benzoxazol-1-yl]acetate (PubChem CID 167001179) has the molecular formula C18H19NO5 and a molecular weight of 329.35 g/mol. Its IUPAC name is ethyl 2-[7-(2-methoxyethoxy)benzo[e][1,2]benzoxazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[7-(2-methoxyethoxy)benzo[e][1,2]benzoxazol-1-yl]acetate
PubChem CID167001179
Molecular FormulaC18H19NO5
Molecular Weight329.35 g/mol
Exact Mass329.13
IUPAC Nameethyl 2-[7-(2-methoxyethoxy)benzo[e][1,2]benzoxazol-1-yl]acetate
SMILESCCOC(=O)Cc1noc2ccc3cc(OCCOC)ccc3c12
InChIInChI=1S/C18H19NO5/c1-3-22-17(20)11-15-18-14-6-5-13(23-9-8-21-2)10-12(14)4-7-16(18)24-19-15/h4-7,10H,3,8-9,11H2,1-2H3
InChIKeyIOCVFVBZGGXUKB-UHFFFAOYSA-N
XLogP3.11
TPSA70.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-[7-(2-methoxyethoxy)benzo[e][1,2]benzoxazol-1-yl]acetate?
The IUPAC name of ethyl 2-[7-(2-methoxyethoxy)benzo[e][1,2]benzoxazol-1-yl]acetate (CID 167001179) is ethyl 2-[7-(2-methoxyethoxy)benzo[e][1,2]benzoxazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[7-(2-methoxyethoxy)benzo[e][1,2]benzoxazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[7-(2-methoxyethoxy)benzo[e][1,2]benzoxazol-1-yl]acetate is CCOC(=O)Cc1noc2ccc3cc(OCCOC)ccc3c12.
What is the InChIKey of ethyl 2-[7-(2-methoxyethoxy)benzo[e][1,2]benzoxazol-1-yl]acetate?
The InChIKey is IOCVFVBZGGXUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5/c1-3-22-17(20)11-15-18-14-6-5-13(23-9-8-21-2)10-12(14)4-7-16(18)24-19-15/h4-7,10H,3,8-9,11H2,1-2H3.
What are the key properties of ethyl 2-[7-(2-methoxyethoxy)benzo[e][1,2]benzoxazol-1-yl]acetate?
ethyl 2-[7-(2-methoxyethoxy)benzo[e][1,2]benzoxazol-1-yl]acetate has a molecular weight of 329.35 g/mol, XLogP of 3.11, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[7-(2-methoxyethoxy)benzo[e][1,2]benzoxazol-1-yl]acetate is sourced from PubChem (CID 167001179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).