2-[2-methyl-3-[(Z)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxyphenyl]acetic acid

C18H16F3NO3 — CID 87501378

IUPAC2-[2-methyl-3-[(Z)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxyphenyl]acetic acid
SMILESC/C(=N/Oc1cccc(CC(=O)O)c1C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H16F3NO3/c1-11-13(10-17(23)24)5-4-8-16(11)25-22-12(2)14-6-3-7-15(9-14)18(19,20)21/h3-9H,10H2,1-2H3,(H,23,24)/b22-12-
InChIKeyQZSVZPOOWJHQTC-UUYOSTAYSA-N
MW351.32 g/mol
LogP4.44
Rot. Bonds5

About 2-[2-methyl-3-[(Z)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxyphenyl]acetic acid

2-[2-methyl-3-[(Z)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxyphenyl]acetic acid (PubChem CID 87501378) has the molecular formula C18H16F3NO3 and a molecular weight of 351.32 g/mol. Its IUPAC name is 2-[2-methyl-3-[(Z)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-3-[(Z)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxyphenyl]acetic acid
PubChem CID87501378
Molecular FormulaC18H16F3NO3
Molecular Weight351.32 g/mol
Exact Mass351.11
IUPAC Name2-[2-methyl-3-[(Z)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxyphenyl]acetic acid
SMILESC/C(=N/Oc1cccc(CC(=O)O)c1C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H16F3NO3/c1-11-13(10-17(23)24)5-4-8-16(11)25-22-12(2)14-6-3-7-15(9-14)18(19,20)21/h3-9H,10H2,1-2H3,(H,23,24)/b22-12-
InChIKeyQZSVZPOOWJHQTC-UUYOSTAYSA-N
XLogP4.44
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.32
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[2-methyl-3-[(Z)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxyphenyl]acetic acid?
The IUPAC name of 2-[2-methyl-3-[(Z)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxyphenyl]acetic acid (CID 87501378) is 2-[2-methyl-3-[(Z)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxyphenyl]acetic acid.
What is the SMILES notation for 2-[2-methyl-3-[(Z)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxyphenyl]acetic acid?
The canonical SMILES for 2-[2-methyl-3-[(Z)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxyphenyl]acetic acid is C/C(=N/Oc1cccc(CC(=O)O)c1C)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[2-methyl-3-[(Z)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxyphenyl]acetic acid?
The InChIKey is QZSVZPOOWJHQTC-UUYOSTAYSA-N. The full InChI is InChI=1S/C18H16F3NO3/c1-11-13(10-17(23)24)5-4-8-16(11)25-22-12(2)14-6-3-7-15(9-14)18(19,20)21/h3-9H,10H2,1-2H3,(H,23,24)/b22-12-.
What are the key properties of 2-[2-methyl-3-[(Z)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxyphenyl]acetic acid?
2-[2-methyl-3-[(Z)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxyphenyl]acetic acid has a molecular weight of 351.32 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-3-[(Z)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxyphenyl]acetic acid is sourced from PubChem (CID 87501378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).