11-[(4-fluorophenyl)methoxyimino]-4-hydroxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylic acid

C21H18FNO6 — CID 142150890

IUPAC11-[(4-fluorophenyl)methoxyimino]-4-hydroxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylic acid
SMILESO=C(O)C1C2CC(=NOCc3ccc(F)cc3)C(c3cc(O)ccc32)C1C(=O)O
InChIInChI=1S/C21H18FNO6/c22-11-3-1-10(2-4-11)9-29-23-16-8-15-13-6-5-12(24)7-14(13)17(16)19(21(27)28)18(15)20(25)26/h1-7,15,17-19,24H,8-9H2,(H,25,26)(H,27,28)
InChIKeyOWLBNEHZVMLLKZ-UHFFFAOYSA-N
MW399.37 g/mol
LogP3.09
Rot. Bonds5

About 11-[(4-fluorophenyl)methoxyimino]-4-hydroxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylic acid

11-[(4-fluorophenyl)methoxyimino]-4-hydroxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylic acid (PubChem CID 142150890) has the molecular formula C21H18FNO6 and a molecular weight of 399.37 g/mol. Its IUPAC name is 11-[(4-fluorophenyl)methoxyimino]-4-hydroxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylic acid.

Molecular Properties

Compound Name11-[(4-fluorophenyl)methoxyimino]-4-hydroxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylic acid
PubChem CID142150890
Molecular FormulaC21H18FNO6
Molecular Weight399.37 g/mol
Exact Mass399.11
IUPAC Name11-[(4-fluorophenyl)methoxyimino]-4-hydroxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylic acid
SMILESO=C(O)C1C2CC(=NOCc3ccc(F)cc3)C(c3cc(O)ccc32)C1C(=O)O
InChIInChI=1S/C21H18FNO6/c22-11-3-1-10(2-4-11)9-29-23-16-8-15-13-6-5-12(24)7-14(13)17(16)19(21(27)28)18(15)20(25)26/h1-7,15,17-19,24H,8-9H2,(H,25,26)(H,27,28)
InChIKeyOWLBNEHZVMLLKZ-UHFFFAOYSA-N
XLogP3.09
TPSA116.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.37
LogP ≤ 53.09
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 11-[(4-fluorophenyl)methoxyimino]-4-hydroxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylic acid?
The IUPAC name of 11-[(4-fluorophenyl)methoxyimino]-4-hydroxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylic acid (CID 142150890) is 11-[(4-fluorophenyl)methoxyimino]-4-hydroxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylic acid.
What is the SMILES notation for 11-[(4-fluorophenyl)methoxyimino]-4-hydroxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylic acid?
The canonical SMILES for 11-[(4-fluorophenyl)methoxyimino]-4-hydroxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylic acid is O=C(O)C1C2CC(=NOCc3ccc(F)cc3)C(c3cc(O)ccc32)C1C(=O)O.
What is the InChIKey of 11-[(4-fluorophenyl)methoxyimino]-4-hydroxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylic acid?
The InChIKey is OWLBNEHZVMLLKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FNO6/c22-11-3-1-10(2-4-11)9-29-23-16-8-15-13-6-5-12(24)7-14(13)17(16)19(21(27)28)18(15)20(25)26/h1-7,15,17-19,24H,8-9H2,(H,25,26)(H,27,28).
What are the key properties of 11-[(4-fluorophenyl)methoxyimino]-4-hydroxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylic acid?
11-[(4-fluorophenyl)methoxyimino]-4-hydroxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylic acid has a molecular weight of 399.37 g/mol, XLogP of 3.09, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(4-fluorophenyl)methoxyimino]-4-hydroxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylic acid is sourced from PubChem (CID 142150890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).