2-[2-methyl-4-[C-(thiophen-3-ylmethyl)-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]butanoic acid

C25H24F3NO4S — CID 87718253

IUPAC2-[2-methyl-4-[C-(thiophen-3-ylmethyl)-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]butanoic acid
SMILESCCC(Oc1ccc(C(Cc2ccsc2)=NOCc2ccc(C(F)(F)F)cc2)cc1C)C(=O)O
InChIInChI=1S/C25H24F3NO4S/c1-3-22(24(30)31)33-23-9-6-19(12-16(23)2)21(13-18-10-11-34-15-18)29-32-14-17-4-7-20(8-5-17)25(26,27)28/h4-12,15,22H,3,13-14H2,1-2H3,(H,30,31)
InChIKeyPKZGJYBYADNVTJ-UHFFFAOYSA-N
MW491.53 g/mol
LogP6.48
Rot. Bonds10

About 2-[2-methyl-4-[C-(thiophen-3-ylmethyl)-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]butanoic acid

2-[2-methyl-4-[C-(thiophen-3-ylmethyl)-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]butanoic acid (PubChem CID 87718253) has the molecular formula C25H24F3NO4S and a molecular weight of 491.53 g/mol. Its IUPAC name is 2-[2-methyl-4-[C-(thiophen-3-ylmethyl)-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[C-(thiophen-3-ylmethyl)-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]butanoic acid
PubChem CID87718253
Molecular FormulaC25H24F3NO4S
Molecular Weight491.53 g/mol
Exact Mass491.14
IUPAC Name2-[2-methyl-4-[C-(thiophen-3-ylmethyl)-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]butanoic acid
SMILESCCC(Oc1ccc(C(Cc2ccsc2)=NOCc2ccc(C(F)(F)F)cc2)cc1C)C(=O)O
InChIInChI=1S/C25H24F3NO4S/c1-3-22(24(30)31)33-23-9-6-19(12-16(23)2)21(13-18-10-11-34-15-18)29-32-14-17-4-7-20(8-5-17)25(26,27)28/h4-12,15,22H,3,13-14H2,1-2H3,(H,30,31)
InChIKeyPKZGJYBYADNVTJ-UHFFFAOYSA-N
XLogP6.48
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.53
LogP ≤ 56.48
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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Related Compounds

2-[2-methyl-4-[2-phenyl-2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]butanoic acid
CID 173144383
2-[4-[C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]butanoic acid
CID 87727879
2-[4-[2-cyclopentyl-2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]-2-methylphenoxy]butanoic acid
CID 173144476
2-[4-[(E)-C-[(4-chlorophenyl)methyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-methylphenoxy]acetic acid
CID 24950433
2-[4-[C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-methylphenoxy]-1-morpholin-4-ylethanone
CID 90021226
2-[2-methyl-4-[2-thiophen-3-yl-2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide
CID 173469237
2-[2-methyl-4-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxyamino]-2-phenylethenyl]phenoxy]butanoic acid
CID 91255452
2-[2,3-dichloro-4-[3-hydroxyimino-3-[4-(trifluoromethyl)phenyl]propyl]phenoxy]butanoic acid
CID 74423772
2-[2-methyl-4-[2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxyimino]-2-phenylethyl]phenoxy]butanoic acid
CID 87718556
2-[4-[2-(2-carbazol-9-ylethoxyimino)-2-phenylethyl]-2-methylphenoxy]butanoic acid
CID 173144445
ethyl 2-[4-[C-(cyclohexylmethyl)-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-methylphenoxy]acetate
CID 74370473
ethyl 2-[4-[(E)-C-benzyl-N-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]carbonimidoyl]-2-methylphenoxy]acetate
CID 24948819

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[C-(thiophen-3-ylmethyl)-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]butanoic acid?
The IUPAC name of 2-[2-methyl-4-[C-(thiophen-3-ylmethyl)-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]butanoic acid (CID 87718253) is 2-[2-methyl-4-[C-(thiophen-3-ylmethyl)-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]butanoic acid.
What is the SMILES notation for 2-[2-methyl-4-[C-(thiophen-3-ylmethyl)-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]butanoic acid?
The canonical SMILES for 2-[2-methyl-4-[C-(thiophen-3-ylmethyl)-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]butanoic acid is CCC(Oc1ccc(C(Cc2ccsc2)=NOCc2ccc(C(F)(F)F)cc2)cc1C)C(=O)O.
What is the InChIKey of 2-[2-methyl-4-[C-(thiophen-3-ylmethyl)-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]butanoic acid?
The InChIKey is PKZGJYBYADNVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3NO4S/c1-3-22(24(30)31)33-23-9-6-19(12-16(23)2)21(13-18-10-11-34-15-18)29-32-14-17-4-7-20(8-5-17)25(26,27)28/h4-12,15,22H,3,13-14H2,1-2H3,(H,30,31).
What are the key properties of 2-[2-methyl-4-[C-(thiophen-3-ylmethyl)-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]butanoic acid?
2-[2-methyl-4-[C-(thiophen-3-ylmethyl)-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]butanoic acid has a molecular weight of 491.53 g/mol, XLogP of 6.48, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[C-(thiophen-3-ylmethyl)-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]butanoic acid is sourced from PubChem (CID 87718253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).