ethyl 4-[5-[(E)-hydroxyiminomethyl]furan-2-yl]benzoate

C14H13NO4 — CID 5343083

IUPACethyl 4-[5-[(E)-hydroxyiminomethyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(/C=N/O)o2)cc1
InChIInChI=1S/C14H13NO4/c1-2-18-14(16)11-5-3-10(4-6-11)13-8-7-12(19-13)9-15-17/h3-9,17H,2H2,1H3/b15-9+
InChIKeyABXPDECJYHIEAX-OQLLNIDSSA-N
MW259.26 g/mol
LogP2.93
Rot. Bonds4

About ethyl 4-[5-[(E)-hydroxyiminomethyl]furan-2-yl]benzoate

ethyl 4-[5-[(E)-hydroxyiminomethyl]furan-2-yl]benzoate (PubChem CID 5343083) has the molecular formula C14H13NO4 and a molecular weight of 259.26 g/mol. Its IUPAC name is ethyl 4-[5-[(E)-hydroxyiminomethyl]furan-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[5-[(E)-hydroxyiminomethyl]furan-2-yl]benzoate
PubChem CID5343083
Molecular FormulaC14H13NO4
Molecular Weight259.26 g/mol
Exact Mass259.08
IUPAC Nameethyl 4-[5-[(E)-hydroxyiminomethyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(/C=N/O)o2)cc1
InChIInChI=1S/C14H13NO4/c1-2-18-14(16)11-5-3-10(4-6-11)13-8-7-12(19-13)9-15-17/h3-9,17H,2H2,1H3/b15-9+
InChIKeyABXPDECJYHIEAX-OQLLNIDSSA-N
XLogP2.93
TPSA72.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-[5-[(E)-hydroxyiminomethyl]furan-2-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[5-[(Z)-(diaminomethylidenehydrazinylidene)methyl]furan-2-yl]benzoate
CID 9058207
ethyl 4-[5-[(carbamoylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 840770
ethyl 4-[5-[(carbamothioylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 57360938
1-[4-[5-[(E)-hydroxyiminomethyl]furan-2-yl]phenyl]ethanone
CID 50884928
4-[5-[(E)-hydroxyiminomethyl]furan-2-yl]benzamide
CID 50885343
ethyl 4-[5-[(Z)-2-nitroprop-1-enyl]furan-2-yl]benzoate
CID 685583
ethyl 4-[5-[(Z)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 9179490
4-[5-[(E)-hydroxyiminomethyl]furan-2-yl]benzoic acid
CID 6890370
ethyl 4-[5-[3-(4-methylphenyl)-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 4736125
ethyl 4-[5-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)iminomethyl]furan-2-yl]benzoate
CID 4591077
ethyl 4-(5-sulfanylfuran-2-yl)benzoate
CID 139299977
ethyl 4-[5-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
CID 1344390

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[(E)-hydroxyiminomethyl]furan-2-yl]benzoate?
The IUPAC name of ethyl 4-[5-[(E)-hydroxyiminomethyl]furan-2-yl]benzoate (CID 5343083) is ethyl 4-[5-[(E)-hydroxyiminomethyl]furan-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[5-[(E)-hydroxyiminomethyl]furan-2-yl]benzoate?
The canonical SMILES for ethyl 4-[5-[(E)-hydroxyiminomethyl]furan-2-yl]benzoate is CCOC(=O)c1ccc(-c2ccc(/C=N/O)o2)cc1.
What is the InChIKey of ethyl 4-[5-[(E)-hydroxyiminomethyl]furan-2-yl]benzoate?
The InChIKey is ABXPDECJYHIEAX-OQLLNIDSSA-N. The full InChI is InChI=1S/C14H13NO4/c1-2-18-14(16)11-5-3-10(4-6-11)13-8-7-12(19-13)9-15-17/h3-9,17H,2H2,1H3/b15-9+.
What are the key properties of ethyl 4-[5-[(E)-hydroxyiminomethyl]furan-2-yl]benzoate?
ethyl 4-[5-[(E)-hydroxyiminomethyl]furan-2-yl]benzoate has a molecular weight of 259.26 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[(E)-hydroxyiminomethyl]furan-2-yl]benzoate is sourced from PubChem (CID 5343083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).