ethyl 2-[2-[N-(4-methylphenyl)-C-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]carbonimidoyl]hydrazinyl]acetate

C22H22F3N3O3 — CID 122384911

IUPACethyl 2-[2-[N-(4-methylphenyl)-C-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]carbonimidoyl]hydrazinyl]acetate
SMILESCCOC(=O)CNN/C(=N\c1ccc(C)cc1)C(=O)/C=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H22F3N3O3/c1-3-31-20(30)14-26-28-21(27-18-11-4-15(2)5-12-18)19(29)13-8-16-6-9-17(10-7-16)22(23,24)25/h4-13,26H,3,14H2,1-2H3,(H,27,28)/b13-8+
InChIKeyZNFFCQVDZCGDTM-MDWZMJQESA-N
MW433.43 g/mol
LogP3.98
Rot. Bonds8

About ethyl 2-[2-[N-(4-methylphenyl)-C-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]carbonimidoyl]hydrazinyl]acetate

ethyl 2-[2-[N-(4-methylphenyl)-C-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]carbonimidoyl]hydrazinyl]acetate (PubChem CID 122384911) has the molecular formula C22H22F3N3O3 and a molecular weight of 433.43 g/mol. Its IUPAC name is ethyl 2-[2-[N-(4-methylphenyl)-C-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]carbonimidoyl]hydrazinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[N-(4-methylphenyl)-C-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]carbonimidoyl]hydrazinyl]acetate
PubChem CID122384911
Molecular FormulaC22H22F3N3O3
Molecular Weight433.43 g/mol
Exact Mass433.16
IUPAC Nameethyl 2-[2-[N-(4-methylphenyl)-C-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]carbonimidoyl]hydrazinyl]acetate
SMILESCCOC(=O)CNN/C(=N\c1ccc(C)cc1)C(=O)/C=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H22F3N3O3/c1-3-31-20(30)14-26-28-21(27-18-11-4-15(2)5-12-18)19(29)13-8-16-6-9-17(10-7-16)22(23,24)25/h4-13,26H,3,14H2,1-2H3,(H,27,28)/b13-8+
InChIKeyZNFFCQVDZCGDTM-MDWZMJQESA-N
XLogP3.98
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 2-[2-[N-(4-methylphenyl)-C-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]carbonimidoyl]hydrazinyl]acetate with MolForge

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Related Compounds

ethyl (E)-2-oxo-4-[4-(trifluoromethyl)phenyl]but-3-enoate
CID 46217691
ethyl (E,3E)-5-phenyl-3-[[4-(trifluoromethyl)phenyl]methylidene]pent-4-enoate
CID 101488311
ethyl (Z)-5-amino-6,6,6-trifluoro-3-[4-(trifluoromethyl)phenyl]iminohex-4-enoate
CID 171842735
(E)-2-oxo-4-[4-(trifluoromethyl)phenyl]but-3-enamide
CID 117061556
ethyl 3-oxo-5-[3-(trifluoromethyl)phenyl]pent-4-enoate
CID 159565178
(E)-1-methoxy-4-[4-(trifluoromethyl)phenyl]but-3-en-2-one
CID 102459636
ethyl 2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]acetate
CID 6269553
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 7690200
ethyl (E)-2,2-difluoro-4-(4-methylphenyl)but-3-enoate
CID 132937364
ethyl 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]acetate
CID 113290856
ethyl 2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]acetate
CID 6087824
[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl] acetate
CID 91998712

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[N-(4-methylphenyl)-C-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]carbonimidoyl]hydrazinyl]acetate?
The IUPAC name of ethyl 2-[2-[N-(4-methylphenyl)-C-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]carbonimidoyl]hydrazinyl]acetate (CID 122384911) is ethyl 2-[2-[N-(4-methylphenyl)-C-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]carbonimidoyl]hydrazinyl]acetate.
What is the SMILES notation for ethyl 2-[2-[N-(4-methylphenyl)-C-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]carbonimidoyl]hydrazinyl]acetate?
The canonical SMILES for ethyl 2-[2-[N-(4-methylphenyl)-C-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]carbonimidoyl]hydrazinyl]acetate is CCOC(=O)CNN/C(=N\c1ccc(C)cc1)C(=O)/C=C/c1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl 2-[2-[N-(4-methylphenyl)-C-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]carbonimidoyl]hydrazinyl]acetate?
The InChIKey is ZNFFCQVDZCGDTM-MDWZMJQESA-N. The full InChI is InChI=1S/C22H22F3N3O3/c1-3-31-20(30)14-26-28-21(27-18-11-4-15(2)5-12-18)19(29)13-8-16-6-9-17(10-7-16)22(23,24)25/h4-13,26H,3,14H2,1-2H3,(H,27,28)/b13-8+.
What are the key properties of ethyl 2-[2-[N-(4-methylphenyl)-C-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]carbonimidoyl]hydrazinyl]acetate?
ethyl 2-[2-[N-(4-methylphenyl)-C-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]carbonimidoyl]hydrazinyl]acetate has a molecular weight of 433.43 g/mol, XLogP of 3.98, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[N-(4-methylphenyl)-C-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]carbonimidoyl]hydrazinyl]acetate is sourced from PubChem (CID 122384911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).