ethyl 5-(2-cyclopropyl-2-oxoethoxy)-2-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]benzoate

C24H24F3NO5 — CID 86292210

IUPACethyl 5-(2-cyclopropyl-2-oxoethoxy)-2-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]benzoate
SMILESCCOC(=O)c1cc(OCC(=O)C2CC2)ccc1/C(C)=N/OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H24F3NO5/c1-3-31-23(30)21-12-19(32-14-22(29)17-6-7-17)10-11-20(21)15(2)28-33-13-16-4-8-18(9-5-16)24(25,26)27/h4-5,8-12,17H,3,6-7,13-14H2,1-2H3/b28-15+
InChIKeyODWMIWRWYFAAQW-RWPZCVJISA-N
MW463.45 g/mol
LogP5.18
Rot. Bonds10

About ethyl 5-(2-cyclopropyl-2-oxoethoxy)-2-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]benzoate

ethyl 5-(2-cyclopropyl-2-oxoethoxy)-2-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]benzoate (PubChem CID 86292210) has the molecular formula C24H24F3NO5 and a molecular weight of 463.45 g/mol. Its IUPAC name is ethyl 5-(2-cyclopropyl-2-oxoethoxy)-2-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]benzoate.

Molecular Properties

Compound Nameethyl 5-(2-cyclopropyl-2-oxoethoxy)-2-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]benzoate
PubChem CID86292210
Molecular FormulaC24H24F3NO5
Molecular Weight463.45 g/mol
Exact Mass463.16
IUPAC Nameethyl 5-(2-cyclopropyl-2-oxoethoxy)-2-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]benzoate
SMILESCCOC(=O)c1cc(OCC(=O)C2CC2)ccc1/C(C)=N/OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H24F3NO5/c1-3-31-23(30)21-12-19(32-14-22(29)17-6-7-17)10-11-20(21)15(2)28-33-13-16-4-8-18(9-5-16)24(25,26)27/h4-5,8-12,17H,3,6-7,13-14H2,1-2H3/b28-15+
InChIKeyODWMIWRWYFAAQW-RWPZCVJISA-N
XLogP5.18
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.45
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 5-(2-cyclopropyl-2-oxoethoxy)-2-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]benzoate with MolForge

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Related Compounds

[(E)-1-[2-(4-methoxyphenyl)phenyl]ethylideneamino] 4-(trifluoromethyl)benzoate
CID 138967501
[(E)-1-(4,5-dimethoxy-2-phenylphenyl)ethylideneamino] 4-(trifluoromethyl)benzoate
CID 138967502
[(E)-[(E)-3-ethoxycarbonyl-4-(4-methoxyphenyl)but-3-en-2-ylidene]amino] 4-(trifluoromethyl)benzoate
CID 138968083
methyl 4-[(4Z)-5-oxo-4-[[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methylidene]-1,2-oxazol-3-yl]benzoate
CID 139254258
methyl (E)-2-[2-[[(E)-[(1E)-1-ethoxyimino-1-[4-[3-(trifluoromethyl)phenoxy]phenyl]butan-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 11017348
methyl 2-[2-[(E)-C-methyl-N-[3-(trifluoromethyl)phenoxy]carbonimidoyl]phenyl]-2-oxoacetate
CID 22846608
Methyl 2-[2-[[[1-ethoxyimino-1-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 53904783
Methyl 2-[2-[[[1-ethoxyimino-1-[4-[3-(trifluoromethyl)phenoxy]phenyl]propan-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 53978335
Methyl 2-[2-[[[1-ethoxyimino-1-[4-[3-(trifluoromethyl)phenoxy]phenyl]butan-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 54314376
methyl (E)-2-[2-[[(E)-[(1E)-1-[4-[(2,2-difluoro-1-methylcyclopropyl)methoxy]phenyl]-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 59973016
Methyl 2-[2-[[[1-[4-[(2,2-difluoro-1-methylcyclopropyl)methoxy]phenyl]-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 72611000
2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-1-[4-(trifluoromethyl)phenyl]ethanone
CID 86291604

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-cyclopropyl-2-oxoethoxy)-2-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]benzoate?
The IUPAC name of ethyl 5-(2-cyclopropyl-2-oxoethoxy)-2-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]benzoate (CID 86292210) is ethyl 5-(2-cyclopropyl-2-oxoethoxy)-2-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]benzoate.
What is the SMILES notation for ethyl 5-(2-cyclopropyl-2-oxoethoxy)-2-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]benzoate?
The canonical SMILES for ethyl 5-(2-cyclopropyl-2-oxoethoxy)-2-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]benzoate is CCOC(=O)c1cc(OCC(=O)C2CC2)ccc1/C(C)=N/OCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl 5-(2-cyclopropyl-2-oxoethoxy)-2-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]benzoate?
The InChIKey is ODWMIWRWYFAAQW-RWPZCVJISA-N. The full InChI is InChI=1S/C24H24F3NO5/c1-3-31-23(30)21-12-19(32-14-22(29)17-6-7-17)10-11-20(21)15(2)28-33-13-16-4-8-18(9-5-16)24(25,26)27/h4-5,8-12,17H,3,6-7,13-14H2,1-2H3/b28-15+.
What are the key properties of ethyl 5-(2-cyclopropyl-2-oxoethoxy)-2-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]benzoate?
ethyl 5-(2-cyclopropyl-2-oxoethoxy)-2-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]benzoate has a molecular weight of 463.45 g/mol, XLogP of 5.18, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-cyclopropyl-2-oxoethoxy)-2-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]benzoate is sourced from PubChem (CID 86292210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).