ethyl (E)-5-(3-aminophenyl)pent-2-en-4-ynoate;2,2,2-trifluoroacetic acid

C15H14F3NO4 — CID 71313336

IUPACethyl (E)-5-(3-aminophenyl)pent-2-en-4-ynoate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)/C=C/C#Cc1cccc(N)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H13NO2.C2HF3O2/c1-2-16-13(15)9-4-3-6-11-7-5-8-12(14)10-11;3-2(4,5)1(6)7/h4-5,7-10H,2,14H2,1H3;(H,6,7)/b9-4+;
InChIKeyZTGSSAPOWVFJQB-JOKMOOFLSA-N
MW329.27 g/mol
LogP2.37
Rot. Bonds2

About ethyl (E)-5-(3-aminophenyl)pent-2-en-4-ynoate;2,2,2-trifluoroacetic acid

ethyl (E)-5-(3-aminophenyl)pent-2-en-4-ynoate;2,2,2-trifluoroacetic acid (PubChem CID 71313336) has the molecular formula C15H14F3NO4 and a molecular weight of 329.27 g/mol. Its IUPAC name is ethyl (E)-5-(3-aminophenyl)pent-2-en-4-ynoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameethyl (E)-5-(3-aminophenyl)pent-2-en-4-ynoate;2,2,2-trifluoroacetic acid
PubChem CID71313336
Molecular FormulaC15H14F3NO4
Molecular Weight329.27 g/mol
Exact Mass329.09
IUPAC Nameethyl (E)-5-(3-aminophenyl)pent-2-en-4-ynoate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)/C=C/C#Cc1cccc(N)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H13NO2.C2HF3O2/c1-2-16-13(15)9-4-3-6-11-7-5-8-12(14)10-11;3-2(4,5)1(6)7/h4-5,7-10H,2,14H2,1H3;(H,6,7)/b9-4+;
InChIKeyZTGSSAPOWVFJQB-JOKMOOFLSA-N
XLogP2.37
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.27
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-[4-(5-ethoxy-5-oxopent-3-en-1-ynyl)phenyl]pent-2-en-4-ynoate
CID 76556505
ethyl 5-(4-methylphenyl)pent-2-en-4-ynoate
CID 85434381
ethyl 5-(4-bromophenyl)pent-2-en-4-ynoate
CID 76556509
ethyl (E)-5-(3,5-dichlorophenyl)pent-2-en-4-ynoate
CID 86583979
ethyl (Z)-5-(4-chlorophenyl)pent-2-en-4-ynoate
CID 44604535
ethyl (E)-5-(4-nitrophenyl)pent-2-en-4-ynoate
CID 87590102
ethyl (Z,4R)-4-chloro-4-fluoro-5-phenylpent-2-enoate
CID 177493092
tert-butyl (E)-5-phenylpent-2-en-4-ynoate
CID 102425562
ethyl (E)-5-[tert-butyl(diphenyl)silyl]pent-2-en-4-ynoate
CID 11494269
3-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoic acid
CID 10489084
3-aminobenzoic acid;ethoxyethane
CID 70021717
ethyl 3-[3-(trifluoromethoxy)phenyl]prop-2-enoate
CID 54080322

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-5-(3-aminophenyl)pent-2-en-4-ynoate;2,2,2-trifluoroacetic acid?
The IUPAC name of ethyl (E)-5-(3-aminophenyl)pent-2-en-4-ynoate;2,2,2-trifluoroacetic acid (CID 71313336) is ethyl (E)-5-(3-aminophenyl)pent-2-en-4-ynoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for ethyl (E)-5-(3-aminophenyl)pent-2-en-4-ynoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for ethyl (E)-5-(3-aminophenyl)pent-2-en-4-ynoate;2,2,2-trifluoroacetic acid is CCOC(=O)/C=C/C#Cc1cccc(N)c1.O=C(O)C(F)(F)F.
What is the InChIKey of ethyl (E)-5-(3-aminophenyl)pent-2-en-4-ynoate;2,2,2-trifluoroacetic acid?
The InChIKey is ZTGSSAPOWVFJQB-JOKMOOFLSA-N. The full InChI is InChI=1S/C13H13NO2.C2HF3O2/c1-2-16-13(15)9-4-3-6-11-7-5-8-12(14)10-11;3-2(4,5)1(6)7/h4-5,7-10H,2,14H2,1H3;(H,6,7)/b9-4+;.
What are the key properties of ethyl (E)-5-(3-aminophenyl)pent-2-en-4-ynoate;2,2,2-trifluoroacetic acid?
ethyl (E)-5-(3-aminophenyl)pent-2-en-4-ynoate;2,2,2-trifluoroacetic acid has a molecular weight of 329.27 g/mol, XLogP of 2.37, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-5-(3-aminophenyl)pent-2-en-4-ynoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71313336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).