(4E)-5-ethoxy-5-oxo-4-[[3-(trifluoromethoxy)phenyl]hydrazinylidene]pentanoic acid

C14H15F3N2O5 — CID 15703038

IUPAC(4E)-5-ethoxy-5-oxo-4-[[3-(trifluoromethoxy)phenyl]hydrazinylidene]pentanoic acid
SMILESCCOC(=O)/C(CCC(=O)O)=N/Nc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C14H15F3N2O5/c1-2-23-13(22)11(6-7-12(20)21)19-18-9-4-3-5-10(8-9)24-14(15,16)17/h3-5,8,18H,2,6-7H2,1H3,(H,20,21)/b19-11+
InChIKeyISPTVMPCPFITAT-YBFXNURJSA-N
MW348.28 g/mol
LogP2.78
Rot. Bonds8

About (4E)-5-ethoxy-5-oxo-4-[[3-(trifluoromethoxy)phenyl]hydrazinylidene]pentanoic acid

(4E)-5-ethoxy-5-oxo-4-[[3-(trifluoromethoxy)phenyl]hydrazinylidene]pentanoic acid (PubChem CID 15703038) has the molecular formula C14H15F3N2O5 and a molecular weight of 348.28 g/mol. Its IUPAC name is (4E)-5-ethoxy-5-oxo-4-[[3-(trifluoromethoxy)phenyl]hydrazinylidene]pentanoic acid.

Molecular Properties

Compound Name(4E)-5-ethoxy-5-oxo-4-[[3-(trifluoromethoxy)phenyl]hydrazinylidene]pentanoic acid
PubChem CID15703038
Molecular FormulaC14H15F3N2O5
Molecular Weight348.28 g/mol
Exact Mass348.09
IUPAC Name(4E)-5-ethoxy-5-oxo-4-[[3-(trifluoromethoxy)phenyl]hydrazinylidene]pentanoic acid
SMILESCCOC(=O)/C(CCC(=O)O)=N/Nc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C14H15F3N2O5/c1-2-23-13(22)11(6-7-12(20)21)19-18-9-4-3-5-10(8-9)24-14(15,16)17/h3-5,8,18H,2,6-7H2,1H3,(H,20,21)/b19-11+
InChIKeyISPTVMPCPFITAT-YBFXNURJSA-N
XLogP2.78
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.28
LogP ≤ 52.78
H-Bond Donors ≤ 52
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 (4E)-5-ethoxy-5-oxo-4-[[3-(trifluoromethoxy)phenyl]hydrazinylidene]pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-chloro-2-[[4-(trifluoromethoxy)phenyl]hydrazinylidene]acetate
CID 75076919
5-oxo-5-[3-(trifluoromethoxy)anilino]pentanoic acid
CID 43420046
ethyl 2-[3-(trifluoromethoxy)phenyl]prop-2-enoate
CID 151326809
2-[methyl-[[3-(trifluoromethoxy)phenyl]carbamoyl]amino]acetic acid
CID 43318577
ethyl (2E)-3-phenyl-2-(phenylhydrazinylidene)propanoate
CID 11616153
1-ethyl-3-[3-(trifluoromethoxy)phenyl]urea
CID 58817774
diethyl 2-[3-(trifluoromethoxy)phenyl]propanedioate;2-[3-(trifluoromethoxy)phenyl]propanedioic acid
CID 87554932
2,2-dimethyl-N-[3-(trifluoromethoxy)phenyl]propanamide
CID 60725225
2,2,2-trifluoro-N-[3-(trifluoromethoxy)phenyl]acetamide
CID 62489908
N-ethyl-2-[3-(trifluoromethoxy)anilino]acetamide
CID 28586058
1-ethylsulfonyl-N-[3-(trifluoromethoxy)phenyl]piperidine-4-carboxamide
CID 38267925
(3S)-2,2-dimethyl-3-[[3-(trifluoromethoxy)phenyl]carbamoyl]cyclopentane-1-carboxylic acid
CID 71125129

Frequently Asked Questions

What is the IUPAC name of (4E)-5-ethoxy-5-oxo-4-[[3-(trifluoromethoxy)phenyl]hydrazinylidene]pentanoic acid?
The IUPAC name of (4E)-5-ethoxy-5-oxo-4-[[3-(trifluoromethoxy)phenyl]hydrazinylidene]pentanoic acid (CID 15703038) is (4E)-5-ethoxy-5-oxo-4-[[3-(trifluoromethoxy)phenyl]hydrazinylidene]pentanoic acid.
What is the SMILES notation for (4E)-5-ethoxy-5-oxo-4-[[3-(trifluoromethoxy)phenyl]hydrazinylidene]pentanoic acid?
The canonical SMILES for (4E)-5-ethoxy-5-oxo-4-[[3-(trifluoromethoxy)phenyl]hydrazinylidene]pentanoic acid is CCOC(=O)/C(CCC(=O)O)=N/Nc1cccc(OC(F)(F)F)c1.
What is the InChIKey of (4E)-5-ethoxy-5-oxo-4-[[3-(trifluoromethoxy)phenyl]hydrazinylidene]pentanoic acid?
The InChIKey is ISPTVMPCPFITAT-YBFXNURJSA-N. The full InChI is InChI=1S/C14H15F3N2O5/c1-2-23-13(22)11(6-7-12(20)21)19-18-9-4-3-5-10(8-9)24-14(15,16)17/h3-5,8,18H,2,6-7H2,1H3,(H,20,21)/b19-11+.
What are the key properties of (4E)-5-ethoxy-5-oxo-4-[[3-(trifluoromethoxy)phenyl]hydrazinylidene]pentanoic acid?
(4E)-5-ethoxy-5-oxo-4-[[3-(trifluoromethoxy)phenyl]hydrazinylidene]pentanoic acid has a molecular weight of 348.28 g/mol, XLogP of 2.78, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-ethoxy-5-oxo-4-[[3-(trifluoromethoxy)phenyl]hydrazinylidene]pentanoic acid is sourced from PubChem (CID 15703038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).