ethyl (E)-3-amino-2-hydrazinyl-3-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methoxy]prop-2-enoate

C19H20F3N3O4 — CID 155746338

IUPACethyl (E)-3-amino-2-hydrazinyl-3-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methoxy]prop-2-enoate
SMILESCCOC(=O)/C(NN)=C(/N)OCc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C19H20F3N3O4/c1-2-27-18(26)16(25-24)17(23)28-11-12-3-5-13(6-4-12)14-7-9-15(10-8-14)29-19(20,21)22/h3-10,25H,2,11,23-24H2,1H3/b17-16+
InChIKeyWETILLUKVULTBX-WUKNDPDISA-N
MW411.38 g/mol
LogP2.92
Rot. Bonds8

About ethyl (E)-3-amino-2-hydrazinyl-3-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methoxy]prop-2-enoate

ethyl (E)-3-amino-2-hydrazinyl-3-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methoxy]prop-2-enoate (PubChem CID 155746338) has the molecular formula C19H20F3N3O4 and a molecular weight of 411.38 g/mol. Its IUPAC name is ethyl (E)-3-amino-2-hydrazinyl-3-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methoxy]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-amino-2-hydrazinyl-3-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methoxy]prop-2-enoate
PubChem CID155746338
Molecular FormulaC19H20F3N3O4
Molecular Weight411.38 g/mol
Exact Mass411.14
IUPAC Nameethyl (E)-3-amino-2-hydrazinyl-3-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methoxy]prop-2-enoate
SMILESCCOC(=O)/C(NN)=C(/N)OCc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C19H20F3N3O4/c1-2-27-18(26)16(25-24)17(23)28-11-12-3-5-13(6-4-12)14-7-9-15(10-8-14)29-19(20,21)22/h3-10,25H,2,11,23-24H2,1H3/b17-16+
InChIKeyWETILLUKVULTBX-WUKNDPDISA-N
XLogP2.92
TPSA108.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.38
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[4-[4-(trifluoromethoxy)phenyl]phenyl]acetate
CID 170432744
ethyl (E)-3-amino-2-hydrazinyl-3-[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]sulfanylprop-2-enoate
CID 142618529
1-ethyl-4-[4-(trifluoromethoxy)phenyl]benzene
CID 19436313
3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanamide
CID 155345859
(E)-3-amino-2-hydrazinyl-3-[4-(trifluoromethoxy)phenoxy]prop-2-enoic acid
CID 142618625
ethyl (3S)-3-amino-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoate
CID 154815468
ethane;4-(trifluoromethoxy)benzohydrazide
CID 144580536
ethyl 2-chloro-2-[[4-(trifluoromethoxy)phenyl]hydrazinylidene]acetate
CID 75076919
1-O-tetradecyl 5-O-[[4-(trifluoromethoxy)phenyl]methyl] pentanedioate
CID 91708662
benzyl 3-[4-(trifluoromethoxy)phenyl]propanoate
CID 145346373
ethyl 3-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzoate
CID 134633183
ethyl 2-[4-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]phenoxy]-2-methylpropanoate
CID 3063023

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-amino-2-hydrazinyl-3-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methoxy]prop-2-enoate?
The IUPAC name of ethyl (E)-3-amino-2-hydrazinyl-3-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methoxy]prop-2-enoate (CID 155746338) is ethyl (E)-3-amino-2-hydrazinyl-3-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methoxy]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-amino-2-hydrazinyl-3-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methoxy]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-amino-2-hydrazinyl-3-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methoxy]prop-2-enoate is CCOC(=O)/C(NN)=C(/N)OCc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of ethyl (E)-3-amino-2-hydrazinyl-3-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methoxy]prop-2-enoate?
The InChIKey is WETILLUKVULTBX-WUKNDPDISA-N. The full InChI is InChI=1S/C19H20F3N3O4/c1-2-27-18(26)16(25-24)17(23)28-11-12-3-5-13(6-4-12)14-7-9-15(10-8-14)29-19(20,21)22/h3-10,25H,2,11,23-24H2,1H3/b17-16+.
What are the key properties of ethyl (E)-3-amino-2-hydrazinyl-3-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methoxy]prop-2-enoate?
ethyl (E)-3-amino-2-hydrazinyl-3-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methoxy]prop-2-enoate has a molecular weight of 411.38 g/mol, XLogP of 2.92, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-amino-2-hydrazinyl-3-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methoxy]prop-2-enoate is sourced from PubChem (CID 155746338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).