ethyl 2-(2-fluoroethoxy)-4-methoxyiminocyclohexa-1,5-diene-1-carboxylate;hydrochloride

C12H17ClFNO4 — CID 142756193

IUPACethyl 2-(2-fluoroethoxy)-4-methoxyiminocyclohexa-1,5-diene-1-carboxylate;hydrochloride
SMILESCCOC(=O)C1=C(OCCF)CC(=NOC)C=C1.Cl
InChIInChI=1S/C12H16FNO4.ClH/c1-3-17-12(15)10-5-4-9(14-16-2)8-11(10)18-7-6-13;/h4-5H,3,6-8H2,1-2H3;1H
InChIKeyHXMLEDFQIFZUBM-UHFFFAOYSA-N
MW293.72 g/mol
LogP2.17
Rot. Bonds6

About ethyl 2-(2-fluoroethoxy)-4-methoxyiminocyclohexa-1,5-diene-1-carboxylate;hydrochloride

ethyl 2-(2-fluoroethoxy)-4-methoxyiminocyclohexa-1,5-diene-1-carboxylate;hydrochloride (PubChem CID 142756193) has the molecular formula C12H17ClFNO4 and a molecular weight of 293.72 g/mol. Its IUPAC name is ethyl 2-(2-fluoroethoxy)-4-methoxyiminocyclohexa-1,5-diene-1-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-(2-fluoroethoxy)-4-methoxyiminocyclohexa-1,5-diene-1-carboxylate;hydrochloride
PubChem CID142756193
Molecular FormulaC12H17ClFNO4
Molecular Weight293.72 g/mol
Exact Mass293.08
IUPAC Nameethyl 2-(2-fluoroethoxy)-4-methoxyiminocyclohexa-1,5-diene-1-carboxylate;hydrochloride
SMILESCCOC(=O)C1=C(OCCF)CC(=NOC)C=C1.Cl
InChIInChI=1S/C12H16FNO4.ClH/c1-3-17-12(15)10-5-4-9(14-16-2)8-11(10)18-7-6-13;/h4-5H,3,6-8H2,1-2H3;1H
InChIKeyHXMLEDFQIFZUBM-UHFFFAOYSA-N
XLogP2.17
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.72
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2E,3E,7E)-9,9,9-trifluoro-2-(methoxymethylidene)-8-(6H-oxazin-3-yl)-3-(trifluoromethyl)nona-3,7-dienoate
CID 139881324
methyl (2E,3E,7E)-2-(methoxymethylidene)-8-(6H-oxazin-3-yl)-3-(trifluoromethyl)octa-3,7-dienoate
CID 141905015
methyl 2-(methoxymethylidene)-8-(6H-oxazin-3-yl)-3-(trifluoromethyl)octa-3,7-dienoate
CID 173302988
Ethyl 2-(2-fluoroethoxy)-4-methoxyiminocyclohexa-1,5-diene-1-carboxylate
CID 142756194
ethyl (3Z,4Z)-3-[(Z)-but-2-enylidene]-4-hydroxyimino-5-methoxycyclohexa-1,5-diene-1-carboxylate
CID 122521217
Ethyl 4-methoxyimino-2-propan-2-yloxycyclohexa-1,5-diene-1-carboxylate;hydrochloride
CID 142756188
Ethyl 2-ethoxy-4-methoxyiminocyclohexa-1,5-diene-1-carboxylate;hydrochloride
CID 142756190
2-Ethoxy-4-methoxyiminocyclohexa-1,5-diene-1-carboxylic acid
CID 142756192
3-(N-ethoxy-C-methylcarbonimidoyl)-4-hydroxy-6-propylpyran-2-one
CID 173457726
Ethyl 4-methoxyimino-2-propan-2-yloxycyclohexa-1,5-diene-1-carboxylate
CID 142756189
Ethyl 2-ethoxy-4-methoxyiminocyclohexa-1,5-diene-1-carboxylate
CID 142756191

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-fluoroethoxy)-4-methoxyiminocyclohexa-1,5-diene-1-carboxylate;hydrochloride?
The IUPAC name of ethyl 2-(2-fluoroethoxy)-4-methoxyiminocyclohexa-1,5-diene-1-carboxylate;hydrochloride (CID 142756193) is ethyl 2-(2-fluoroethoxy)-4-methoxyiminocyclohexa-1,5-diene-1-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 2-(2-fluoroethoxy)-4-methoxyiminocyclohexa-1,5-diene-1-carboxylate;hydrochloride?
The canonical SMILES for ethyl 2-(2-fluoroethoxy)-4-methoxyiminocyclohexa-1,5-diene-1-carboxylate;hydrochloride is CCOC(=O)C1=C(OCCF)CC(=NOC)C=C1.Cl.
What is the InChIKey of ethyl 2-(2-fluoroethoxy)-4-methoxyiminocyclohexa-1,5-diene-1-carboxylate;hydrochloride?
The InChIKey is HXMLEDFQIFZUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO4.ClH/c1-3-17-12(15)10-5-4-9(14-16-2)8-11(10)18-7-6-13;/h4-5H,3,6-8H2,1-2H3;1H.
What are the key properties of ethyl 2-(2-fluoroethoxy)-4-methoxyiminocyclohexa-1,5-diene-1-carboxylate;hydrochloride?
ethyl 2-(2-fluoroethoxy)-4-methoxyiminocyclohexa-1,5-diene-1-carboxylate;hydrochloride has a molecular weight of 293.72 g/mol, XLogP of 2.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-fluoroethoxy)-4-methoxyiminocyclohexa-1,5-diene-1-carboxylate;hydrochloride is sourced from PubChem (CID 142756193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).