ethyl (E)-3-hydroxy-2-[[4-(trifluoromethyl)phenyl]carbamoyl]but-2-enoate

C14H14F3NO4 — CID 54698131

IUPACethyl (E)-3-hydroxy-2-[[4-(trifluoromethyl)phenyl]carbamoyl]but-2-enoate
SMILESCCOC(=O)/C(C(=O)Nc1ccc(C(F)(F)F)cc1)=C(\C)O
InChIInChI=1S/C14H14F3NO4/c1-3-22-13(21)11(8(2)19)12(20)18-10-6-4-9(5-7-10)14(15,16)17/h4-7,19H,3H2,1-2H3,(H,18,20)/b11-8+
InChIKeyRYLLWEMQGOKFKS-DHZHZOJOSA-N
MW317.26 g/mol
LogP3.04
Rot. Bonds4

About ethyl (E)-3-hydroxy-2-[[4-(trifluoromethyl)phenyl]carbamoyl]but-2-enoate

ethyl (E)-3-hydroxy-2-[[4-(trifluoromethyl)phenyl]carbamoyl]but-2-enoate (PubChem CID 54698131) has the molecular formula C14H14F3NO4 and a molecular weight of 317.26 g/mol. Its IUPAC name is ethyl (E)-3-hydroxy-2-[[4-(trifluoromethyl)phenyl]carbamoyl]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-hydroxy-2-[[4-(trifluoromethyl)phenyl]carbamoyl]but-2-enoate
PubChem CID54698131
Molecular FormulaC14H14F3NO4
Molecular Weight317.26 g/mol
Exact Mass317.09
IUPAC Nameethyl (E)-3-hydroxy-2-[[4-(trifluoromethyl)phenyl]carbamoyl]but-2-enoate
SMILESCCOC(=O)/C(C(=O)Nc1ccc(C(F)(F)F)cc1)=C(\C)O
InChIInChI=1S/C14H14F3NO4/c1-3-22-13(21)11(8(2)19)12(20)18-10-6-4-9(5-7-10)14(15,16)17/h4-7,19H,3H2,1-2H3,(H,18,20)/b11-8+
InChIKeyRYLLWEMQGOKFKS-DHZHZOJOSA-N
XLogP3.04
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.26
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

N-methyl-N'-[4-(trifluoromethyl)phenyl]oxamide
CID 44998962
(Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamide
CID 54684141
ethyl 2,2-difluoro-2-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]acetate
CID 142688452
(Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamide;ethane
CID 143933354
molecular nitrogen;N-[4-(trifluoromethyl)phenyl]acetamide
CID 175275825
2-(propylamino)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 60648393
N'-butan-2-yl-N-[4-(trifluoromethyl)phenyl]oxamide
CID 44998922
ethyl (E)-2-oxo-4-[4-(trifluoromethyl)phenyl]but-3-enoate
CID 46217691
ethyl 2-anilino-2-[4-(trifluoromethyl)phenyl]propanoate
CID 59200602
ethyl (E)-3-anilino-2-chlorobut-2-enoate
CID 11345456
ethyl 2-amino-3-[4-(trifluoromethyl)phenyl]propanoate
CID 3372676
N-(2-aminoethyl)-N'-[4-(trifluoromethyl)phenyl]oxamide
CID 43315998

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-hydroxy-2-[[4-(trifluoromethyl)phenyl]carbamoyl]but-2-enoate?
The IUPAC name of ethyl (E)-3-hydroxy-2-[[4-(trifluoromethyl)phenyl]carbamoyl]but-2-enoate (CID 54698131) is ethyl (E)-3-hydroxy-2-[[4-(trifluoromethyl)phenyl]carbamoyl]but-2-enoate.
What is the SMILES notation for ethyl (E)-3-hydroxy-2-[[4-(trifluoromethyl)phenyl]carbamoyl]but-2-enoate?
The canonical SMILES for ethyl (E)-3-hydroxy-2-[[4-(trifluoromethyl)phenyl]carbamoyl]but-2-enoate is CCOC(=O)/C(C(=O)Nc1ccc(C(F)(F)F)cc1)=C(\C)O.
What is the InChIKey of ethyl (E)-3-hydroxy-2-[[4-(trifluoromethyl)phenyl]carbamoyl]but-2-enoate?
The InChIKey is RYLLWEMQGOKFKS-DHZHZOJOSA-N. The full InChI is InChI=1S/C14H14F3NO4/c1-3-22-13(21)11(8(2)19)12(20)18-10-6-4-9(5-7-10)14(15,16)17/h4-7,19H,3H2,1-2H3,(H,18,20)/b11-8+.
What are the key properties of ethyl (E)-3-hydroxy-2-[[4-(trifluoromethyl)phenyl]carbamoyl]but-2-enoate?
ethyl (E)-3-hydroxy-2-[[4-(trifluoromethyl)phenyl]carbamoyl]but-2-enoate has a molecular weight of 317.26 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-hydroxy-2-[[4-(trifluoromethyl)phenyl]carbamoyl]but-2-enoate is sourced from PubChem (CID 54698131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).