ethyl 4-[(Z)-C-[(Z)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-hydroxycarbonimidoyl]-2-methylbenzoate

C20H16Cl2F3NO3 — CID 58338611

IUPACethyl 4-[(Z)-C-[(Z)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-hydroxycarbonimidoyl]-2-methylbenzoate
SMILESCCOC(=O)c1ccc(C(/C=C(/c2cc(Cl)cc(Cl)c2)C(F)(F)F)=N\O)cc1C
InChIInChI=1S/C20H16Cl2F3NO3/c1-3-29-19(27)16-5-4-12(6-11(16)2)18(26-28)10-17(20(23,24)25)13-7-14(21)9-15(22)8-13/h4-10,28H,3H2,1-2H3/b17-10-,26-18-
InChIKeyWKZWYYGWBKGQOJ-SGZNXULJSA-N
MW446.25 g/mol
LogP6.30
Rot. Bonds5

About ethyl 4-[(Z)-C-[(Z)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-hydroxycarbonimidoyl]-2-methylbenzoate

ethyl 4-[(Z)-C-[(Z)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-hydroxycarbonimidoyl]-2-methylbenzoate (PubChem CID 58338611) has the molecular formula C20H16Cl2F3NO3 and a molecular weight of 446.25 g/mol. Its IUPAC name is ethyl 4-[(Z)-C-[(Z)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-hydroxycarbonimidoyl]-2-methylbenzoate.

Molecular Properties

Compound Nameethyl 4-[(Z)-C-[(Z)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-hydroxycarbonimidoyl]-2-methylbenzoate
PubChem CID58338611
Molecular FormulaC20H16Cl2F3NO3
Molecular Weight446.25 g/mol
Exact Mass445.05
IUPAC Nameethyl 4-[(Z)-C-[(Z)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-hydroxycarbonimidoyl]-2-methylbenzoate
SMILESCCOC(=O)c1ccc(C(/C=C(/c2cc(Cl)cc(Cl)c2)C(F)(F)F)=N\O)cc1C
InChIInChI=1S/C20H16Cl2F3NO3/c1-3-29-19(27)16-5-4-12(6-11(16)2)18(26-28)10-17(20(23,24)25)13-7-14(21)9-15(22)8-13/h4-10,28H,3H2,1-2H3/b17-10-,26-18-
InChIKeyWKZWYYGWBKGQOJ-SGZNXULJSA-N
XLogP6.30
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.25
LogP ≤ 56.30
H-Bond Donors ≤ 51
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 ethyl 4-[(Z)-C-[(Z)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-hydroxycarbonimidoyl]-2-methylbenzoate 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

N-[4-[(Z)-C-[(Z)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-hydroxycarbonimidoyl]phenyl]-3-hydroxybutanamide
CID 46865636
ethyl 4-(N'-hydroxycarbamimidoyl)-2-methylbenzoate
CID 86637356
ethyl 4-[(E)-N-[2-(3,5-dichlorophenyl)-1,1,1-trifluoropropan-2-yl]oxy-C-methylcarbonimidoyl]-2-methylbenzoate
CID 88860469
2-[[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methylbenzoyl]amino]acetic acid
CID 167454649
ethyl (E)-3-(4-chlorophenyl)-4,4,4-trifluorobut-2-enoate
CID 11277437
3-(3,5-dichlorophenyl)-4,4,4-trifluoro-1-(4-methylphenyl)but-2-en-1-one
CID 68519172
N-[5-[C-[(Z)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-hydroxycarbonimidoyl]-2,3-dihydro-1H-inden-1-yl]-3-methoxybutanamide
CID 86659831
1-(3-bromo-4-methylphenyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one
CID 86648068
ethyl 2-methyl-4-(trifluoromethoxy)benzoate
CID 134541854
(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-1-(4-methyl-3-nitrophenyl)but-2-en-1-one
CID 68519479
ethyl (E)-4,4,4-trifluoro-3-(4-methylphenyl)but-2-enoate
CID 12063996
ethyl 3-chloro-5-(trifluoromethyl)benzoate
CID 46311318

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(Z)-C-[(Z)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-hydroxycarbonimidoyl]-2-methylbenzoate?
The IUPAC name of ethyl 4-[(Z)-C-[(Z)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-hydroxycarbonimidoyl]-2-methylbenzoate (CID 58338611) is ethyl 4-[(Z)-C-[(Z)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-hydroxycarbonimidoyl]-2-methylbenzoate.
What is the SMILES notation for ethyl 4-[(Z)-C-[(Z)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-hydroxycarbonimidoyl]-2-methylbenzoate?
The canonical SMILES for ethyl 4-[(Z)-C-[(Z)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-hydroxycarbonimidoyl]-2-methylbenzoate is CCOC(=O)c1ccc(C(/C=C(/c2cc(Cl)cc(Cl)c2)C(F)(F)F)=N\O)cc1C.
What is the InChIKey of ethyl 4-[(Z)-C-[(Z)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-hydroxycarbonimidoyl]-2-methylbenzoate?
The InChIKey is WKZWYYGWBKGQOJ-SGZNXULJSA-N. The full InChI is InChI=1S/C20H16Cl2F3NO3/c1-3-29-19(27)16-5-4-12(6-11(16)2)18(26-28)10-17(20(23,24)25)13-7-14(21)9-15(22)8-13/h4-10,28H,3H2,1-2H3/b17-10-,26-18-.
What are the key properties of ethyl 4-[(Z)-C-[(Z)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-hydroxycarbonimidoyl]-2-methylbenzoate?
ethyl 4-[(Z)-C-[(Z)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-hydroxycarbonimidoyl]-2-methylbenzoate has a molecular weight of 446.25 g/mol, XLogP of 6.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(Z)-C-[(Z)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-hydroxycarbonimidoyl]-2-methylbenzoate is sourced from PubChem (CID 58338611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).