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

C22H20Cl2F3NO3 — CID 58497986

IUPACtert-butyl 4-[(Z)-C-[(Z)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-hydroxycarbonimidoyl]-2-methylbenzoate
SMILESCc1cc(C(/C=C(/c2cc(Cl)cc(Cl)c2)C(F)(F)F)=N\O)ccc1C(=O)OC(C)(C)C
InChIInChI=1S/C22H20Cl2F3NO3/c1-12-7-13(5-6-17(12)20(29)31-21(2,3)4)19(28-30)11-18(22(25,26)27)14-8-15(23)10-16(24)9-14/h5-11,30H,1-4H3/b18-11-,28-19-
InChIKeyJJOGZTJNJWBLNS-CKVFQQAHSA-N
MW474.31 g/mol
LogP7.08
Rot. Bonds4

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

tert-butyl 4-[(Z)-C-[(Z)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-hydroxycarbonimidoyl]-2-methylbenzoate (PubChem CID 58497986) has the molecular formula C22H20Cl2F3NO3 and a molecular weight of 474.31 g/mol. Its IUPAC name is tert-butyl 4-[(Z)-C-[(Z)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-hydroxycarbonimidoyl]-2-methylbenzoate.

Molecular Properties

Compound Nametert-butyl 4-[(Z)-C-[(Z)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-hydroxycarbonimidoyl]-2-methylbenzoate
PubChem CID58497986
Molecular FormulaC22H20Cl2F3NO3
Molecular Weight474.31 g/mol
Exact Mass473.08
IUPAC Nametert-butyl 4-[(Z)-C-[(Z)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-hydroxycarbonimidoyl]-2-methylbenzoate
SMILESCc1cc(C(/C=C(/c2cc(Cl)cc(Cl)c2)C(F)(F)F)=N\O)ccc1C(=O)OC(C)(C)C
InChIInChI=1S/C22H20Cl2F3NO3/c1-12-7-13(5-6-17(12)20(29)31-21(2,3)4)19(28-30)11-18(22(25,26)27)14-8-15(23)10-16(24)9-14/h5-11,30H,1-4H3/b18-11-,28-19-
InChIKeyJJOGZTJNJWBLNS-CKVFQQAHSA-N
XLogP7.08
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.31
LogP ≤ 57.08
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'}

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Related Compounds

4-(5-(3,5-Dichlorophenyl)-5-(tri fluoromethyl)-4,5-dihydroisoxazol-3-yl)-2-methylbenzoic acid
CID 23159811
methyl (S)-4-(5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl)-2-methylbenzoate
CID 118988107
4-[5-(3,5-Dichlorophenyl)-5-trifluoromethyl-4,5-dihydroisoxazol-3-yl]benzoic acid
CID 25157378
4-[[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]methyl]benzoic acid
CID 25157380
5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl]-2-benzofuran-1(3H)-one
CID 44203764
1-{4-[5-(3,5-Dichloro-phenyl)-5-trifluoromethyl-4,5-dihydro-isoxazol-3-yl]-2-methyl-phenyl}-3-methyl-butan-1-one
CID 53345776
(2,4-Dichloro-3-ethylbenzenecarboximidoyl) 2-(trifluoromethyl)benzoate
CID 54202721
4-[(R)-4-(3,5-dichloro-phenyl)-4-trifluoromethyl-4,5-dihydro-3H-pyrrol-2-yl]-2-methyl-benzoic acid tert-butyl ester
CID 54761740
4-[(R)-3-Cyano-3-(3,5-dichloro-phenyl)-4,4,4-trifluoro-butyryl]-2-methyl-benzoic acid tert-butyl ester
CID 54761741
1-[4-[5-[chloro(difluoro)methyl]-5-(3,5-dichlorophenyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-4,4-dimethoxybutan-1-one
CID 58182761
Methyl 2-[(acetyloxy)methyl]-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-isoxazol-3-yl]benzoate
CID 58200068
5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl]-2,3-dihydro-1H-inden-1-one
CID 58200112

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(Z)-C-[(Z)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-hydroxycarbonimidoyl]-2-methylbenzoate?
The IUPAC name of tert-butyl 4-[(Z)-C-[(Z)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-hydroxycarbonimidoyl]-2-methylbenzoate (CID 58497986) is tert-butyl 4-[(Z)-C-[(Z)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-hydroxycarbonimidoyl]-2-methylbenzoate.
What is the SMILES notation for tert-butyl 4-[(Z)-C-[(Z)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-hydroxycarbonimidoyl]-2-methylbenzoate?
The canonical SMILES for tert-butyl 4-[(Z)-C-[(Z)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-hydroxycarbonimidoyl]-2-methylbenzoate is Cc1cc(C(/C=C(/c2cc(Cl)cc(Cl)c2)C(F)(F)F)=N\O)ccc1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[(Z)-C-[(Z)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-hydroxycarbonimidoyl]-2-methylbenzoate?
The InChIKey is JJOGZTJNJWBLNS-CKVFQQAHSA-N. The full InChI is InChI=1S/C22H20Cl2F3NO3/c1-12-7-13(5-6-17(12)20(29)31-21(2,3)4)19(28-30)11-18(22(25,26)27)14-8-15(23)10-16(24)9-14/h5-11,30H,1-4H3/b18-11-,28-19-.
What are the key properties of tert-butyl 4-[(Z)-C-[(Z)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-hydroxycarbonimidoyl]-2-methylbenzoate?
tert-butyl 4-[(Z)-C-[(Z)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-hydroxycarbonimidoyl]-2-methylbenzoate has a molecular weight of 474.31 g/mol, XLogP of 7.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(Z)-C-[(Z)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-hydroxycarbonimidoyl]-2-methylbenzoate is sourced from PubChem (CID 58497986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).