2-[2,3-dichloro-4-[3-hydroxyimino-3-[4-(trifluoromethyl)phenyl]propyl]phenoxy]butanoic acid

C20H18Cl2F3NO4 — CID 74423772

IUPAC2-[2,3-dichloro-4-[3-hydroxyimino-3-[4-(trifluoromethyl)phenyl]propyl]phenoxy]butanoic acid
SMILESCCC(Oc1ccc(CCC(=NO)c2ccc(C(F)(F)F)cc2)c(Cl)c1Cl)C(=O)O
InChIInChI=1S/C20H18Cl2F3NO4/c1-2-15(19(27)28)30-16-10-6-12(17(21)18(16)22)5-9-14(26-29)11-3-7-13(8-4-11)20(23,24)25/h3-4,6-8,10,15,29H,2,5,9H2,1H3,(H,27,28)
InChIKeyGYFXCDWTEUVVCE-UHFFFAOYSA-N
MW464.27 g/mol
LogP6.07
Rot. Bonds8

About 2-[2,3-dichloro-4-[3-hydroxyimino-3-[4-(trifluoromethyl)phenyl]propyl]phenoxy]butanoic acid

2-[2,3-dichloro-4-[3-hydroxyimino-3-[4-(trifluoromethyl)phenyl]propyl]phenoxy]butanoic acid (PubChem CID 74423772) has the molecular formula C20H18Cl2F3NO4 and a molecular weight of 464.27 g/mol. Its IUPAC name is 2-[2,3-dichloro-4-[3-hydroxyimino-3-[4-(trifluoromethyl)phenyl]propyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name2-[2,3-dichloro-4-[3-hydroxyimino-3-[4-(trifluoromethyl)phenyl]propyl]phenoxy]butanoic acid
PubChem CID74423772
Molecular FormulaC20H18Cl2F3NO4
Molecular Weight464.27 g/mol
Exact Mass463.06
IUPAC Name2-[2,3-dichloro-4-[3-hydroxyimino-3-[4-(trifluoromethyl)phenyl]propyl]phenoxy]butanoic acid
SMILESCCC(Oc1ccc(CCC(=NO)c2ccc(C(F)(F)F)cc2)c(Cl)c1Cl)C(=O)O
InChIInChI=1S/C20H18Cl2F3NO4/c1-2-15(19(27)28)30-16-10-6-12(17(21)18(16)22)5-9-14(26-29)11-3-7-13(8-4-11)20(23,24)25/h3-4,6-8,10,15,29H,2,5,9H2,1H3,(H,27,28)
InChIKeyGYFXCDWTEUVVCE-UHFFFAOYSA-N
XLogP6.07
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.27
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[2,3-dichloro-4-[3-hydroxyimino-3-[4-(trifluoromethyl)phenyl]propyl]phenoxy]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2,3-dichloro-4-[3-phenylmethoxy-3-[4-(trifluoromethyl)phenyl]propyl]phenoxy]butanoic acid
CID 25059980
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-[2-methyl-4-[C-(thiophen-3-ylmethyl)-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]butanoic acid
CID 87718253
tert-butyl 2-[2,3-dichloro-4-[3-[(4-iodophenyl)methoxy]-3-[4-(trifluoromethyl)phenyl]propyl]phenoxy]butanoate
CID 71084650
2-[4-carbamoyl-2-(trifluoromethyl)phenoxy]butanoic acid
CID 115467582
2-[4-[2-cyclopentyl-2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]-2-methylphenoxy]butanoic acid
CID 173144476
3-bromo-4-(1-carboxypropoxy)benzoic acid
CID 64662563
2-[2,3-dichloro-4-[3-methoxyimino-3-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propyl]phenoxy]-2-methylpropanoic acid
CID 74424434
2,3-dichloro-4-[(3E)-3-hydroxyimino-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenol
CID 89260525
4-(1-amino-1-oxobutan-2-yl)oxy-3-chlorobenzoic acid
CID 62900576
3-[4-[N-hydroxy-C-[2-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]ethyl]carbonimidoyl]-2-methylphenyl]propanoic acid
CID 87189985

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-dichloro-4-[3-hydroxyimino-3-[4-(trifluoromethyl)phenyl]propyl]phenoxy]butanoic acid?
The IUPAC name of 2-[2,3-dichloro-4-[3-hydroxyimino-3-[4-(trifluoromethyl)phenyl]propyl]phenoxy]butanoic acid (CID 74423772) is 2-[2,3-dichloro-4-[3-hydroxyimino-3-[4-(trifluoromethyl)phenyl]propyl]phenoxy]butanoic acid.
What is the SMILES notation for 2-[2,3-dichloro-4-[3-hydroxyimino-3-[4-(trifluoromethyl)phenyl]propyl]phenoxy]butanoic acid?
The canonical SMILES for 2-[2,3-dichloro-4-[3-hydroxyimino-3-[4-(trifluoromethyl)phenyl]propyl]phenoxy]butanoic acid is CCC(Oc1ccc(CCC(=NO)c2ccc(C(F)(F)F)cc2)c(Cl)c1Cl)C(=O)O.
What is the InChIKey of 2-[2,3-dichloro-4-[3-hydroxyimino-3-[4-(trifluoromethyl)phenyl]propyl]phenoxy]butanoic acid?
The InChIKey is GYFXCDWTEUVVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2F3NO4/c1-2-15(19(27)28)30-16-10-6-12(17(21)18(16)22)5-9-14(26-29)11-3-7-13(8-4-11)20(23,24)25/h3-4,6-8,10,15,29H,2,5,9H2,1H3,(H,27,28).
What are the key properties of 2-[2,3-dichloro-4-[3-hydroxyimino-3-[4-(trifluoromethyl)phenyl]propyl]phenoxy]butanoic acid?
2-[2,3-dichloro-4-[3-hydroxyimino-3-[4-(trifluoromethyl)phenyl]propyl]phenoxy]butanoic acid has a molecular weight of 464.27 g/mol, XLogP of 6.07, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-dichloro-4-[3-hydroxyimino-3-[4-(trifluoromethyl)phenyl]propyl]phenoxy]butanoic acid is sourced from PubChem (CID 74423772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).