2-[5-[(E)-C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]quinolin-8-yl]oxyacetic acid

C27H21F3N2O4 — CID 88921291

IUPAC2-[5-[(E)-C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]quinolin-8-yl]oxyacetic acid
SMILESO=C(O)COc1ccc(/C(Cc2ccccc2)=N/OCc2ccc(C(F)(F)F)cc2)c2cccnc12
InChIInChI=1S/C27H21F3N2O4/c28-27(29,30)20-10-8-19(9-11-20)16-36-32-23(15-18-5-2-1-3-6-18)21-12-13-24(35-17-25(33)34)26-22(21)7-4-14-31-26/h1-14H,15-17H2,(H,33,34)/b32-23+
InChIKeyQAWXALJLTQECJM-AWSUPERCSA-N
MW494.47 g/mol
LogP5.88
Rot. Bonds9

About 2-[5-[(E)-C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]quinolin-8-yl]oxyacetic acid

2-[5-[(E)-C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]quinolin-8-yl]oxyacetic acid (PubChem CID 88921291) has the molecular formula C27H21F3N2O4 and a molecular weight of 494.47 g/mol. Its IUPAC name is 2-[5-[(E)-C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]quinolin-8-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[5-[(E)-C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]quinolin-8-yl]oxyacetic acid
PubChem CID88921291
Molecular FormulaC27H21F3N2O4
Molecular Weight494.47 g/mol
Exact Mass494.15
IUPAC Name2-[5-[(E)-C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]quinolin-8-yl]oxyacetic acid
SMILESO=C(O)COc1ccc(/C(Cc2ccccc2)=N/OCc2ccc(C(F)(F)F)cc2)c2cccnc12
InChIInChI=1S/C27H21F3N2O4/c28-27(29,30)20-10-8-19(9-11-20)16-36-32-23(15-18-5-2-1-3-6-18)21-12-13-24(35-17-25(33)34)26-22(21)7-4-14-31-26/h1-14H,15-17H2,(H,33,34)/b32-23+
InChIKeyQAWXALJLTQECJM-AWSUPERCSA-N
XLogP5.88
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.47
LogP ≤ 55.88
H-Bond Donors ≤ 51
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 2-[5-[(E)-C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]quinolin-8-yl]oxyacetic acid?
The IUPAC name of 2-[5-[(E)-C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]quinolin-8-yl]oxyacetic acid (CID 88921291) is 2-[5-[(E)-C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]quinolin-8-yl]oxyacetic acid.
What is the SMILES notation for 2-[5-[(E)-C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]quinolin-8-yl]oxyacetic acid?
The canonical SMILES for 2-[5-[(E)-C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]quinolin-8-yl]oxyacetic acid is O=C(O)COc1ccc(/C(Cc2ccccc2)=N/OCc2ccc(C(F)(F)F)cc2)c2cccnc12.
What is the InChIKey of 2-[5-[(E)-C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]quinolin-8-yl]oxyacetic acid?
The InChIKey is QAWXALJLTQECJM-AWSUPERCSA-N. The full InChI is InChI=1S/C27H21F3N2O4/c28-27(29,30)20-10-8-19(9-11-20)16-36-32-23(15-18-5-2-1-3-6-18)21-12-13-24(35-17-25(33)34)26-22(21)7-4-14-31-26/h1-14H,15-17H2,(H,33,34)/b32-23+.
What are the key properties of 2-[5-[(E)-C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]quinolin-8-yl]oxyacetic acid?
2-[5-[(E)-C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]quinolin-8-yl]oxyacetic acid has a molecular weight of 494.47 g/mol, XLogP of 5.88, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(E)-C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]quinolin-8-yl]oxyacetic acid is sourced from PubChem (CID 88921291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).