2-[2-methyl-4-[2-thiophen-3-yl-2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]acetic acid

C23H20F3NO4S — CID 173144498

IUPAC2-[2-methyl-4-[2-thiophen-3-yl-2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]acetic acid
SMILESCc1cc(CC(=NOCc2ccc(C(F)(F)F)cc2)c2ccsc2)ccc1OCC(=O)O
InChIInChI=1S/C23H20F3NO4S/c1-15-10-17(4-7-21(15)30-13-22(28)29)11-20(18-8-9-32-14-18)27-31-12-16-2-5-19(6-3-16)23(24,25)26/h2-10,14H,11-13H2,1H3,(H,28,29)
InChIKeyUUVVIGUMSRDDKD-UHFFFAOYSA-N
MW463.48 g/mol
LogP5.70
Rot. Bonds9

About 2-[2-methyl-4-[2-thiophen-3-yl-2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]acetic acid

2-[2-methyl-4-[2-thiophen-3-yl-2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]acetic acid (PubChem CID 173144498) has the molecular formula C23H20F3NO4S and a molecular weight of 463.48 g/mol. Its IUPAC name is 2-[2-methyl-4-[2-thiophen-3-yl-2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[2-thiophen-3-yl-2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]acetic acid
PubChem CID173144498
Molecular FormulaC23H20F3NO4S
Molecular Weight463.48 g/mol
Exact Mass463.11
IUPAC Name2-[2-methyl-4-[2-thiophen-3-yl-2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]acetic acid
SMILESCc1cc(CC(=NOCc2ccc(C(F)(F)F)cc2)c2ccsc2)ccc1OCC(=O)O
InChIInChI=1S/C23H20F3NO4S/c1-15-10-17(4-7-21(15)30-13-22(28)29)11-20(18-8-9-32-14-18)27-31-12-16-2-5-19(6-3-16)23(24,25)26/h2-10,14H,11-13H2,1H3,(H,28,29)
InChIKeyUUVVIGUMSRDDKD-UHFFFAOYSA-N
XLogP5.70
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.48
LogP ≤ 55.70
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-[2-methyl-4-[2-thiophen-3-yl-2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-methyl-4-[2-thiophen-3-yl-2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]acetic acid (CID 173144498) is 2-[2-methyl-4-[2-thiophen-3-yl-2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-[2-thiophen-3-yl-2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-methyl-4-[2-thiophen-3-yl-2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]acetic acid is Cc1cc(CC(=NOCc2ccc(C(F)(F)F)cc2)c2ccsc2)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-methyl-4-[2-thiophen-3-yl-2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]acetic acid?
The InChIKey is UUVVIGUMSRDDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3NO4S/c1-15-10-17(4-7-21(15)30-13-22(28)29)11-20(18-8-9-32-14-18)27-31-12-16-2-5-19(6-3-16)23(24,25)26/h2-10,14H,11-13H2,1H3,(H,28,29).
What are the key properties of 2-[2-methyl-4-[2-thiophen-3-yl-2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]acetic acid?
2-[2-methyl-4-[2-thiophen-3-yl-2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]acetic acid has a molecular weight of 463.48 g/mol, XLogP of 5.70, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[2-thiophen-3-yl-2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]acetic acid is sourced from PubChem (CID 173144498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).