ethyl (E)-4-[2-(tert-butyliminomethyl)phenoxy]but-2-enoate

C17H23NO3 — CID 11323726

IUPACethyl (E)-4-[2-(tert-butyliminomethyl)phenoxy]but-2-enoate
SMILESCCOC(=O)/C=C/COc1ccccc1/C=N/C(C)(C)C
InChIInChI=1S/C17H23NO3/c1-5-20-16(19)11-8-12-21-15-10-7-6-9-14(15)13-18-17(2,3)4/h6-11,13H,5,12H2,1-4H3/b11-8+,18-13+
InChIKeyOSCZMUDVPVJGTA-AXXDXGDFSA-N
MW289.38 g/mol
LogP3.40
Rot. Bonds6

About ethyl (E)-4-[2-(tert-butyliminomethyl)phenoxy]but-2-enoate

ethyl (E)-4-[2-(tert-butyliminomethyl)phenoxy]but-2-enoate (PubChem CID 11323726) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is ethyl (E)-4-[2-(tert-butyliminomethyl)phenoxy]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[2-(tert-butyliminomethyl)phenoxy]but-2-enoate
PubChem CID11323726
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Nameethyl (E)-4-[2-(tert-butyliminomethyl)phenoxy]but-2-enoate
SMILESCCOC(=O)/C=C/COc1ccccc1/C=N/C(C)(C)C
InChIInChI=1S/C17H23NO3/c1-5-20-16(19)11-8-12-21-15-10-7-6-9-14(15)13-18-17(2,3)4/h6-11,13H,5,12H2,1-4H3/b11-8+,18-13+
InChIKeyOSCZMUDVPVJGTA-AXXDXGDFSA-N
XLogP3.40
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-4-(2-acetylphenoxy)but-2-enoate
CID 117061834
ethyl (E)-4-[2-[(Z)-hydroxyiminomethyl]-6-methoxyphenoxy]but-2-enoate
CID 87768726
ethyl (E)-4-(2-formyl-3-hydroxyphenoxy)but-2-enoate
CID 135012224
ethyl 3-[2-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoate
CID 140807744
ethyl (E)-3-(2-butoxyphenyl)prop-2-enoate
CID 102534694
[2-(tert-butyliminomethyl)phenyl] acetate
CID 15905761
ethyl 4-[[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-pyridinyl]oxy]but-2-enoate
CID 68635048
ethyl (E)-4-(4-methylphenoxy)but-2-enoate
CID 80545659
ethyl (E)-3-(2-heptoxyphenyl)prop-2-enoate
CID 69051271
ethyl (E)-5-(2-iodophenoxy)pent-2-enoate
CID 11508466
ethyl 4-(4-methoxyphenoxy)but-2-enoate
CID 71364668
ethyl 3-[2-(2-methoxy-2-oxoethoxy)phenyl]prop-2-enoate
CID 169481272

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[2-(tert-butyliminomethyl)phenoxy]but-2-enoate?
The IUPAC name of ethyl (E)-4-[2-(tert-butyliminomethyl)phenoxy]but-2-enoate (CID 11323726) is ethyl (E)-4-[2-(tert-butyliminomethyl)phenoxy]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-[2-(tert-butyliminomethyl)phenoxy]but-2-enoate?
The canonical SMILES for ethyl (E)-4-[2-(tert-butyliminomethyl)phenoxy]but-2-enoate is CCOC(=O)/C=C/COc1ccccc1/C=N/C(C)(C)C.
What is the InChIKey of ethyl (E)-4-[2-(tert-butyliminomethyl)phenoxy]but-2-enoate?
The InChIKey is OSCZMUDVPVJGTA-AXXDXGDFSA-N. The full InChI is InChI=1S/C17H23NO3/c1-5-20-16(19)11-8-12-21-15-10-7-6-9-14(15)13-18-17(2,3)4/h6-11,13H,5,12H2,1-4H3/b11-8+,18-13+.
What are the key properties of ethyl (E)-4-[2-(tert-butyliminomethyl)phenoxy]but-2-enoate?
ethyl (E)-4-[2-(tert-butyliminomethyl)phenoxy]but-2-enoate has a molecular weight of 289.38 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[2-(tert-butyliminomethyl)phenoxy]but-2-enoate is sourced from PubChem (CID 11323726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).