2-[[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-ethylindol-3-yl]methylideneamino]oxyacetic acid

C22H18F6N2O4 — CID 76545274

IUPAC2-[[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-ethylindol-3-yl]methylideneamino]oxyacetic acid
SMILESCCn1cc(C=NOCC(=O)O)c2cc(OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc21
InChIInChI=1S/C22H18F6N2O4/c1-2-30-10-14(9-29-34-12-20(31)32)18-8-17(3-4-19(18)30)33-11-13-5-15(21(23,24)25)7-16(6-13)22(26,27)28/h3-10H,2,11-12H2,1H3,(H,31,32)
InChIKeyZOGDZWLVAMHPNW-UHFFFAOYSA-N
MW488.38 g/mol
LogP5.71
Rot. Bonds8

About 2-[[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-ethylindol-3-yl]methylideneamino]oxyacetic acid

2-[[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-ethylindol-3-yl]methylideneamino]oxyacetic acid (PubChem CID 76545274) has the molecular formula C22H18F6N2O4 and a molecular weight of 488.38 g/mol. Its IUPAC name is 2-[[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-ethylindol-3-yl]methylideneamino]oxyacetic acid.

Molecular Properties

Compound Name2-[[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-ethylindol-3-yl]methylideneamino]oxyacetic acid
PubChem CID76545274
Molecular FormulaC22H18F6N2O4
Molecular Weight488.38 g/mol
Exact Mass488.12
IUPAC Name2-[[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-ethylindol-3-yl]methylideneamino]oxyacetic acid
SMILESCCn1cc(C=NOCC(=O)O)c2cc(OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc21
InChIInChI=1S/C22H18F6N2O4/c1-2-30-10-14(9-29-34-12-20(31)32)18-8-17(3-4-19(18)30)33-11-13-5-15(21(23,24)25)7-16(6-13)22(26,27)28/h3-10H,2,11-12H2,1H3,(H,31,32)
InChIKeyZOGDZWLVAMHPNW-UHFFFAOYSA-N
XLogP5.71
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.38
LogP ≤ 55.71
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-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-ethylindol-3-yl]methylideneamino]oxyacetic acid?
The IUPAC name of 2-[[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-ethylindol-3-yl]methylideneamino]oxyacetic acid (CID 76545274) is 2-[[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-ethylindol-3-yl]methylideneamino]oxyacetic acid.
What is the SMILES notation for 2-[[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-ethylindol-3-yl]methylideneamino]oxyacetic acid?
The canonical SMILES for 2-[[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-ethylindol-3-yl]methylideneamino]oxyacetic acid is CCn1cc(C=NOCC(=O)O)c2cc(OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc21.
What is the InChIKey of 2-[[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-ethylindol-3-yl]methylideneamino]oxyacetic acid?
The InChIKey is ZOGDZWLVAMHPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F6N2O4/c1-2-30-10-14(9-29-34-12-20(31)32)18-8-17(3-4-19(18)30)33-11-13-5-15(21(23,24)25)7-16(6-13)22(26,27)28/h3-10H,2,11-12H2,1H3,(H,31,32).
What are the key properties of 2-[[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-ethylindol-3-yl]methylideneamino]oxyacetic acid?
2-[[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-ethylindol-3-yl]methylideneamino]oxyacetic acid has a molecular weight of 488.38 g/mol, XLogP of 5.71, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-ethylindol-3-yl]methylideneamino]oxyacetic acid is sourced from PubChem (CID 76545274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).