2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]acetic acid

C18H16F3NO3 — CID 24950429

IUPAC2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]acetic acid
SMILESC/C(=N\OCc1ccc(C(F)(F)F)cc1)c1ccc(CC(=O)O)cc1
InChIInChI=1S/C18H16F3NO3/c1-12(15-6-2-13(3-7-15)10-17(23)24)22-25-11-14-4-8-16(9-5-14)18(19,20)21/h2-9H,10-11H2,1H3,(H,23,24)/b22-12+
InChIKeyHQKOUCJLKXXZJU-WSDLNYQXSA-N
MW351.32 g/mol
LogP4.27
Rot. Bonds6

About 2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]acetic acid

2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]acetic acid (PubChem CID 24950429) has the molecular formula C18H16F3NO3 and a molecular weight of 351.32 g/mol. Its IUPAC name is 2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]acetic acid
PubChem CID24950429
Molecular FormulaC18H16F3NO3
Molecular Weight351.32 g/mol
Exact Mass351.11
IUPAC Name2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]acetic acid
SMILESC/C(=N\OCc1ccc(C(F)(F)F)cc1)c1ccc(CC(=O)O)cc1
InChIInChI=1S/C18H16F3NO3/c1-12(15-6-2-13(3-7-15)10-17(23)24)22-25-11-14-4-8-16(9-5-14)18(19,20)21/h2-9H,10-11H2,1H3,(H,23,24)/b22-12+
InChIKeyHQKOUCJLKXXZJU-WSDLNYQXSA-N
XLogP4.27
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.32
LogP ≤ 54.27
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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Related Compounds

Trifloxystrobin
CID 11664966
Methyl (2E)-(methoxyimino)(2-((((Z)-(1-(3-(trifluoromethyl)phenyl)ethylidene)amino)oxy)methyl)phenyl)acetate
CID 5493321
(2E)-2-[[2-[(E)-C-carboxy-N-methoxycarbonimidoyl]phenyl]methoxyimino]-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 139594939
(2Z)-2-[[2-[(E)-C-carboxy-N-methoxycarbonimidoyl]phenyl]methoxyimino]-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 162396683
(2E)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetic acid
CID 22899348
Methyl (2Z)-(methoxyimino)(2-((((E)-(1-(3-(trifluoromethyl)phenyl)ethylidene)amino)oxy)methyl)phenyl)acetate
CID 9578570
(2Z)-2-methoxyimino-2-[2-[[(Z)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetic acid
CID 99719160
methyl (2E)-2-methoxyimino-2-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate
CID 141391089
(S)-3-(3-((E)-1-(4-Trifluoromethylbenzyloxyimino)ethyl)phenyl)-2-ethoxypropanoic Acid
CID 25115333
Methyl (methoxyimino)(2-((((1-(3-(trifluoromethyl)phenyl)ethylidene)amino)oxy)methyl)phenyl)acetate
CID 213016
trifloxystrobin TP3
CID 21989277
((Z)1(4Methylphenyl)ethylideneamino)4fluorobenzoate
CID 5396251

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]acetic acid (CID 24950429) is 2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]acetic acid is C/C(=N\OCc1ccc(C(F)(F)F)cc1)c1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]acetic acid?
The InChIKey is HQKOUCJLKXXZJU-WSDLNYQXSA-N. The full InChI is InChI=1S/C18H16F3NO3/c1-12(15-6-2-13(3-7-15)10-17(23)24)22-25-11-14-4-8-16(9-5-14)18(19,20)21/h2-9H,10-11H2,1H3,(H,23,24)/b22-12+.
What are the key properties of 2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]acetic acid?
2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]acetic acid has a molecular weight of 351.32 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]acetic acid is sourced from PubChem (CID 24950429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).