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

C12H16FNO4 — CID 142756194

IUPACethyl 2-(2-fluoroethoxy)-4-methoxyiminocyclohexa-1,5-diene-1-carboxylate
SMILESCCOC(=O)C1=C(OCCF)CC(=NOC)C=C1
InChIInChI=1S/C12H16FNO4/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
InChIKeySEBCOLLTVVNSSJ-UHFFFAOYSA-N
MW257.26 g/mol
LogP1.75
Rot. Bonds6

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

ethyl 2-(2-fluoroethoxy)-4-methoxyiminocyclohexa-1,5-diene-1-carboxylate (PubChem CID 142756194) has the molecular formula C12H16FNO4 and a molecular weight of 257.26 g/mol. Its IUPAC name is ethyl 2-(2-fluoroethoxy)-4-methoxyiminocyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-fluoroethoxy)-4-methoxyiminocyclohexa-1,5-diene-1-carboxylate
PubChem CID142756194
Molecular FormulaC12H16FNO4
Molecular Weight257.26 g/mol
Exact Mass257.11
IUPAC Nameethyl 2-(2-fluoroethoxy)-4-methoxyiminocyclohexa-1,5-diene-1-carboxylate
SMILESCCOC(=O)C1=C(OCCF)CC(=NOC)C=C1
InChIInChI=1S/C12H16FNO4/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
InChIKeySEBCOLLTVVNSSJ-UHFFFAOYSA-N
XLogP1.75
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.26
LogP ≤ 51.75
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

ethyl 5-(2-fluoroethoxy)-1-methylpyrazole-4-carboxylate
CID 119054970
ethyl (1Z,3Z,5Z,7Z)-2-aminocycloocta-1,3,5,7-tetraene-1-carboxylate
CID 143685503
ethyl 2-aminocyclopropene-1-carboxylate
CID 54193100
ethyl 4-(3-fluoropropoxy)benzoate
CID 81106633
ethyl 6-chloro-1,2-dihydropyridine-5-carboxylate
CID 163916934
ethane;ethyl 2-amino-4,5-bis(2-methoxyethoxy)benzoate
CID 143274795
ethyl 4-methoxyimino-3-methylsulfanyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate
CID 2778882
1-O,2-O-diethyl 4-O,5-O-dimethyl cyclohexa-1,4-diene-1,2,4,5-tetracarboxylate
CID 134086921
diethyl 2,6-diethoxy-1,4-dihydropyridine-3,5-dicarboxylate
CID 66922689
ethyl 5-amino-2-(3-fluoropropoxy)benzoate
CID 106955925
ethyl 2-amino-5-sulfanylidenecyclohexa-1,3-diene-1-carboxylate
CID 88759007
N-methoxy-5-methylcyclohexa-2,4-dien-1-imine
CID 173259374

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-fluoroethoxy)-4-methoxyiminocyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of ethyl 2-(2-fluoroethoxy)-4-methoxyiminocyclohexa-1,5-diene-1-carboxylate (CID 142756194) is ethyl 2-(2-fluoroethoxy)-4-methoxyiminocyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for ethyl 2-(2-fluoroethoxy)-4-methoxyiminocyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for ethyl 2-(2-fluoroethoxy)-4-methoxyiminocyclohexa-1,5-diene-1-carboxylate is CCOC(=O)C1=C(OCCF)CC(=NOC)C=C1.
What is the InChIKey of ethyl 2-(2-fluoroethoxy)-4-methoxyiminocyclohexa-1,5-diene-1-carboxylate?
The InChIKey is SEBCOLLTVVNSSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO4/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.
What are the key properties of ethyl 2-(2-fluoroethoxy)-4-methoxyiminocyclohexa-1,5-diene-1-carboxylate?
ethyl 2-(2-fluoroethoxy)-4-methoxyiminocyclohexa-1,5-diene-1-carboxylate has a molecular weight of 257.26 g/mol, XLogP of 1.75, 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 is sourced from PubChem (CID 142756194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).