methyl (2E)-2-[2-[[(E)-1-(5-fluoro-1H-inden-2-yl)ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate

C22H21FN2O4 — CID 24970809

IUPACmethyl (2E)-2-[2-[[(E)-1-(5-fluoro-1H-inden-2-yl)ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate
SMILESCO/N=C(/C(=O)OC)c1ccccc1CO/N=C(\C)C1=Cc2cc(F)ccc2C1
InChIInChI=1S/C22H21FN2O4/c1-14(17-10-15-8-9-19(23)12-18(15)11-17)24-29-13-16-6-4-5-7-20(16)21(25-28-3)22(26)27-2/h4-9,11-12H,10,13H2,1-3H3/b24-14+,25-21+
InChIKeySZZVQHLOBQEQKC-ASFQDVQESA-N
MW396.42 g/mol
LogP3.88
Rot. Bonds7

About methyl (2E)-2-[2-[[(E)-1-(5-fluoro-1H-inden-2-yl)ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate

methyl (2E)-2-[2-[[(E)-1-(5-fluoro-1H-inden-2-yl)ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate (PubChem CID 24970809) has the molecular formula C22H21FN2O4 and a molecular weight of 396.42 g/mol. Its IUPAC name is methyl (2E)-2-[2-[[(E)-1-(5-fluoro-1H-inden-2-yl)ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate.

Molecular Properties

Compound Namemethyl (2E)-2-[2-[[(E)-1-(5-fluoro-1H-inden-2-yl)ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate
PubChem CID24970809
Molecular FormulaC22H21FN2O4
Molecular Weight396.42 g/mol
Exact Mass396.15
IUPAC Namemethyl (2E)-2-[2-[[(E)-1-(5-fluoro-1H-inden-2-yl)ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate
SMILESCO/N=C(/C(=O)OC)c1ccccc1CO/N=C(\C)C1=Cc2cc(F)ccc2C1
InChIInChI=1S/C22H21FN2O4/c1-14(17-10-15-8-9-19(23)12-18(15)11-17)24-29-13-16-6-4-5-7-20(16)21(25-28-3)22(26)27-2/h4-9,11-12H,10,13H2,1-3H3/b24-14+,25-21+
InChIKeySZZVQHLOBQEQKC-ASFQDVQESA-N
XLogP3.88
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[2-[[(E)-1-(5-fluoro-1H-inden-2-yl)ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate?
The IUPAC name of methyl (2E)-2-[2-[[(E)-1-(5-fluoro-1H-inden-2-yl)ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate (CID 24970809) is methyl (2E)-2-[2-[[(E)-1-(5-fluoro-1H-inden-2-yl)ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate.
What is the SMILES notation for methyl (2E)-2-[2-[[(E)-1-(5-fluoro-1H-inden-2-yl)ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate?
The canonical SMILES for methyl (2E)-2-[2-[[(E)-1-(5-fluoro-1H-inden-2-yl)ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate is CO/N=C(/C(=O)OC)c1ccccc1CO/N=C(\C)C1=Cc2cc(F)ccc2C1.
What is the InChIKey of methyl (2E)-2-[2-[[(E)-1-(5-fluoro-1H-inden-2-yl)ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate?
The InChIKey is SZZVQHLOBQEQKC-ASFQDVQESA-N. The full InChI is InChI=1S/C22H21FN2O4/c1-14(17-10-15-8-9-19(23)12-18(15)11-17)24-29-13-16-6-4-5-7-20(16)21(25-28-3)22(26)27-2/h4-9,11-12H,10,13H2,1-3H3/b24-14+,25-21+.
What are the key properties of methyl (2E)-2-[2-[[(E)-1-(5-fluoro-1H-inden-2-yl)ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate?
methyl (2E)-2-[2-[[(E)-1-(5-fluoro-1H-inden-2-yl)ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate has a molecular weight of 396.42 g/mol, XLogP of 3.88, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[2-[[(E)-1-(5-fluoro-1H-inden-2-yl)ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate is sourced from PubChem (CID 24970809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).