ethyl (E)-4-[2-[(Z)-hydroxyiminomethyl]-6-methoxyphenoxy]but-2-enoate

C14H17NO5 — CID 87768726

IUPACethyl (E)-4-[2-[(Z)-hydroxyiminomethyl]-6-methoxyphenoxy]but-2-enoate
SMILESCCOC(=O)/C=C/COc1c(/C=N\O)cccc1OC
InChIInChI=1S/C14H17NO5/c1-3-19-13(16)8-5-9-20-14-11(10-15-17)6-4-7-12(14)18-2/h4-8,10,17H,3,9H2,1-2H3/b8-5+,15-10-
InChIKeyLWQLKOJHWDRBJK-VQGCXIRGSA-N
MW279.29 g/mol
LogP2.00
Rot. Bonds7

About ethyl (E)-4-[2-[(Z)-hydroxyiminomethyl]-6-methoxyphenoxy]but-2-enoate

ethyl (E)-4-[2-[(Z)-hydroxyiminomethyl]-6-methoxyphenoxy]but-2-enoate (PubChem CID 87768726) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is ethyl (E)-4-[2-[(Z)-hydroxyiminomethyl]-6-methoxyphenoxy]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[2-[(Z)-hydroxyiminomethyl]-6-methoxyphenoxy]but-2-enoate
PubChem CID87768726
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Nameethyl (E)-4-[2-[(Z)-hydroxyiminomethyl]-6-methoxyphenoxy]but-2-enoate
SMILESCCOC(=O)/C=C/COc1c(/C=N\O)cccc1OC
InChIInChI=1S/C14H17NO5/c1-3-19-13(16)8-5-9-20-14-11(10-15-17)6-4-7-12(14)18-2/h4-8,10,17H,3,9H2,1-2H3/b8-5+,15-10-
InChIKeyLWQLKOJHWDRBJK-VQGCXIRGSA-N
XLogP2.00
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(NE)-N-[(2-ethoxy-3-methoxyphenyl)methylidene]hydroxylamine
CID 23722991
methyl (E)-4-(2-formyl-6-methoxyphenoxy)but-2-enoate
CID 10955961
ethyl (E)-4-[2-(tert-butyliminomethyl)phenoxy]but-2-enoate
CID 11323726
ethyl N-[(Z)-[3-methoxy-2-[(E)-3-phenylprop-2-enoxy]phenyl]methylideneamino]carbamate
CID 25237295
ethyl (E)-3-(2-fluoro-3-methoxyphenyl)prop-2-enoate
CID 119086600
(NE)-N-[(3-methoxy-2-prop-2-ynoxyphenyl)methylidene]hydroxylamine
CID 10104391
ethyl (E)-4-[[7-[(Z)-hydroxyiminomethyl]-1,3-benzoxazol-6-yl]oxy]but-2-enoate
CID 89110685
(2R)-2-[2-(hydroxyiminomethyl)-6-methoxyphenoxy]propanoic acid
CID 126251082
N-[[3-methoxy-2-(2-phenoxyethoxy)phenyl]methylidene]hydroxylamine
CID 22682151
ethyl 4-(4-methoxyphenoxy)but-2-enoate
CID 71364668
(NE)-N-[[2-[2-(3,5-dimethylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]hydroxylamine
CID 42337499
N-[[2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydroxylamine
CID 22680693

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[2-[(Z)-hydroxyiminomethyl]-6-methoxyphenoxy]but-2-enoate?
The IUPAC name of ethyl (E)-4-[2-[(Z)-hydroxyiminomethyl]-6-methoxyphenoxy]but-2-enoate (CID 87768726) is ethyl (E)-4-[2-[(Z)-hydroxyiminomethyl]-6-methoxyphenoxy]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-[2-[(Z)-hydroxyiminomethyl]-6-methoxyphenoxy]but-2-enoate?
The canonical SMILES for ethyl (E)-4-[2-[(Z)-hydroxyiminomethyl]-6-methoxyphenoxy]but-2-enoate is CCOC(=O)/C=C/COc1c(/C=N\O)cccc1OC.
What is the InChIKey of ethyl (E)-4-[2-[(Z)-hydroxyiminomethyl]-6-methoxyphenoxy]but-2-enoate?
The InChIKey is LWQLKOJHWDRBJK-VQGCXIRGSA-N. The full InChI is InChI=1S/C14H17NO5/c1-3-19-13(16)8-5-9-20-14-11(10-15-17)6-4-7-12(14)18-2/h4-8,10,17H,3,9H2,1-2H3/b8-5+,15-10-.
What are the key properties of ethyl (E)-4-[2-[(Z)-hydroxyiminomethyl]-6-methoxyphenoxy]but-2-enoate?
ethyl (E)-4-[2-[(Z)-hydroxyiminomethyl]-6-methoxyphenoxy]but-2-enoate has a molecular weight of 279.29 g/mol, XLogP of 2.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[2-[(Z)-hydroxyiminomethyl]-6-methoxyphenoxy]but-2-enoate is sourced from PubChem (CID 87768726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).