(2Z)-2-[[2-[(E)-C-carboxy-N-methoxycarbonimidoyl]phenyl]methoxyimino]-2-[3-(trifluoromethyl)phenyl]acetic acid

C19H15F3N2O6 — CID 162396683

IUPAC(2Z)-2-[[2-[(E)-C-carboxy-N-methoxycarbonimidoyl]phenyl]methoxyimino]-2-[3-(trifluoromethyl)phenyl]acetic acid
SMILESCO/N=C(/C(=O)O)c1ccccc1CO/N=C(\C(=O)O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H15F3N2O6/c1-29-23-16(18(27)28)14-8-3-2-5-12(14)10-30-24-15(17(25)26)11-6-4-7-13(9-11)19(20,21)22/h2-9H,10H2,1H3,(H,25,26)(H,27,28)/b23-16+,24-15-
InChIKeyFNMBGDHYHINSHI-TYNPDKIBSA-N
MW424.33 g/mol
LogP3.15
Rot. Bonds8

About (2Z)-2-[[2-[(E)-C-carboxy-N-methoxycarbonimidoyl]phenyl]methoxyimino]-2-[3-(trifluoromethyl)phenyl]acetic acid

(2Z)-2-[[2-[(E)-C-carboxy-N-methoxycarbonimidoyl]phenyl]methoxyimino]-2-[3-(trifluoromethyl)phenyl]acetic acid (PubChem CID 162396683) has the molecular formula C19H15F3N2O6 and a molecular weight of 424.33 g/mol. Its IUPAC name is (2Z)-2-[[2-[(E)-C-carboxy-N-methoxycarbonimidoyl]phenyl]methoxyimino]-2-[3-(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

Compound Name(2Z)-2-[[2-[(E)-C-carboxy-N-methoxycarbonimidoyl]phenyl]methoxyimino]-2-[3-(trifluoromethyl)phenyl]acetic acid
PubChem CID162396683
Molecular FormulaC19H15F3N2O6
Molecular Weight424.33 g/mol
Exact Mass424.09
IUPAC Name(2Z)-2-[[2-[(E)-C-carboxy-N-methoxycarbonimidoyl]phenyl]methoxyimino]-2-[3-(trifluoromethyl)phenyl]acetic acid
SMILESCO/N=C(/C(=O)O)c1ccccc1CO/N=C(\C(=O)O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H15F3N2O6/c1-29-23-16(18(27)28)14-8-3-2-5-12(14)10-30-24-15(17(25)26)11-6-4-7-13(9-11)19(20,21)22/h2-9H,10H2,1H3,(H,25,26)(H,27,28)/b23-16+,24-15-
InChIKeyFNMBGDHYHINSHI-TYNPDKIBSA-N
XLogP3.15
TPSA117.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.33
LogP ≤ 53.15
H-Bond Donors ≤ 52
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 (2Z)-2-[[2-[(E)-C-carboxy-N-methoxycarbonimidoyl]phenyl]methoxyimino]-2-[3-(trifluoromethyl)phenyl]acetic acid?
The IUPAC name of (2Z)-2-[[2-[(E)-C-carboxy-N-methoxycarbonimidoyl]phenyl]methoxyimino]-2-[3-(trifluoromethyl)phenyl]acetic acid (CID 162396683) is (2Z)-2-[[2-[(E)-C-carboxy-N-methoxycarbonimidoyl]phenyl]methoxyimino]-2-[3-(trifluoromethyl)phenyl]acetic acid.
What is the SMILES notation for (2Z)-2-[[2-[(E)-C-carboxy-N-methoxycarbonimidoyl]phenyl]methoxyimino]-2-[3-(trifluoromethyl)phenyl]acetic acid?
The canonical SMILES for (2Z)-2-[[2-[(E)-C-carboxy-N-methoxycarbonimidoyl]phenyl]methoxyimino]-2-[3-(trifluoromethyl)phenyl]acetic acid is CO/N=C(/C(=O)O)c1ccccc1CO/N=C(\C(=O)O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (2Z)-2-[[2-[(E)-C-carboxy-N-methoxycarbonimidoyl]phenyl]methoxyimino]-2-[3-(trifluoromethyl)phenyl]acetic acid?
The InChIKey is FNMBGDHYHINSHI-TYNPDKIBSA-N. The full InChI is InChI=1S/C19H15F3N2O6/c1-29-23-16(18(27)28)14-8-3-2-5-12(14)10-30-24-15(17(25)26)11-6-4-7-13(9-11)19(20,21)22/h2-9H,10H2,1H3,(H,25,26)(H,27,28)/b23-16+,24-15-.
What are the key properties of (2Z)-2-[[2-[(E)-C-carboxy-N-methoxycarbonimidoyl]phenyl]methoxyimino]-2-[3-(trifluoromethyl)phenyl]acetic acid?
(2Z)-2-[[2-[(E)-C-carboxy-N-methoxycarbonimidoyl]phenyl]methoxyimino]-2-[3-(trifluoromethyl)phenyl]acetic acid has a molecular weight of 424.33 g/mol, XLogP of 3.15, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[2-[(E)-C-carboxy-N-methoxycarbonimidoyl]phenyl]methoxyimino]-2-[3-(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 162396683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).