[4-(hydroxyiminomethyl)-2-methoxyphenyl] furan-2-carboxylate

C13H11NO5 — CID 23822868

IUPAC[4-(hydroxyiminomethyl)-2-methoxyphenyl] furan-2-carboxylate
SMILESCOc1cc(C=NO)ccc1OC(=O)c1ccco1
InChIInChI=1S/C13H11NO5/c1-17-12-7-9(8-14-16)4-5-10(12)19-13(15)11-3-2-6-18-11/h2-8,16H,1H3
InChIKeyHEJOFMKGIPYDCB-UHFFFAOYSA-N
MW261.23 g/mol
LogP2.32
Rot. Bonds4

About [4-(hydroxyiminomethyl)-2-methoxyphenyl] furan-2-carboxylate

[4-(hydroxyiminomethyl)-2-methoxyphenyl] furan-2-carboxylate (PubChem CID 23822868) has the molecular formula C13H11NO5 and a molecular weight of 261.23 g/mol. Its IUPAC name is [4-(hydroxyiminomethyl)-2-methoxyphenyl] furan-2-carboxylate.

Molecular Properties

Compound Name[4-(hydroxyiminomethyl)-2-methoxyphenyl] furan-2-carboxylate
PubChem CID23822868
Molecular FormulaC13H11NO5
Molecular Weight261.23 g/mol
Exact Mass261.06
IUPAC Name[4-(hydroxyiminomethyl)-2-methoxyphenyl] furan-2-carboxylate
SMILESCOc1cc(C=NO)ccc1OC(=O)c1ccco1
InChIInChI=1S/C13H11NO5/c1-17-12-7-9(8-14-16)4-5-10(12)19-13(15)11-3-2-6-18-11/h2-8,16H,1H3
InChIKeyHEJOFMKGIPYDCB-UHFFFAOYSA-N
XLogP2.32
TPSA81.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.23
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(Z)-[(4-chlorophenyl)hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate
CID 6012104
4-[(2Z)-2-[[4-(furan-2-carbonyloxy)-3-methoxyphenyl]methylidene]hydrazinyl]benzoic acid
CID 9013237
[2-methoxy-4-[(Z)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]phenyl] furan-2-carboxylate
CID 9058604
[2-methoxy-4-[(E)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 6910011
[4-[[(4-fluorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate
CID 1035543
[4-[(Z)-(2-amino-4-methyl-6-oxo-1-pyridinyl)iminomethyl]-2-methoxyphenyl] furan-2-carboxylate
CID 9024509
[4-(hydroxyiminomethyl)-2-methoxyphenyl] acetate
CID 4619738
[2-methoxy-4-[(Z)-[(3-nitrophenyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 6049347
[2-methoxy-4-[(E)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] furan-2-carboxylate
CID 6896381
[4-[(E)-[(2,4-dimethylbenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate
CID 6901989
[2-methoxy-4-[(4-morpholin-4-ylphenyl)iminomethyl]phenyl] furan-2-carboxylate
CID 23789735
[4-[(Z)-[(4,5-dimethyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate
CID 126068737

Frequently Asked Questions

What is the IUPAC name of [4-(hydroxyiminomethyl)-2-methoxyphenyl] furan-2-carboxylate?
The IUPAC name of [4-(hydroxyiminomethyl)-2-methoxyphenyl] furan-2-carboxylate (CID 23822868) is [4-(hydroxyiminomethyl)-2-methoxyphenyl] furan-2-carboxylate.
What is the SMILES notation for [4-(hydroxyiminomethyl)-2-methoxyphenyl] furan-2-carboxylate?
The canonical SMILES for [4-(hydroxyiminomethyl)-2-methoxyphenyl] furan-2-carboxylate is COc1cc(C=NO)ccc1OC(=O)c1ccco1.
What is the InChIKey of [4-(hydroxyiminomethyl)-2-methoxyphenyl] furan-2-carboxylate?
The InChIKey is HEJOFMKGIPYDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO5/c1-17-12-7-9(8-14-16)4-5-10(12)19-13(15)11-3-2-6-18-11/h2-8,16H,1H3.
What are the key properties of [4-(hydroxyiminomethyl)-2-methoxyphenyl] furan-2-carboxylate?
[4-(hydroxyiminomethyl)-2-methoxyphenyl] furan-2-carboxylate has a molecular weight of 261.23 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(hydroxyiminomethyl)-2-methoxyphenyl] furan-2-carboxylate is sourced from PubChem (CID 23822868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).