ethyl 2-(4-fluoro-N-propan-2-ylanilino)-3-methyl-5-oxopent-4-enoate

C17H22FNO3 — CID 174727334

IUPACethyl 2-(4-fluoro-N-propan-2-ylanilino)-3-methyl-5-oxopent-4-enoate
SMILESCCOC(=O)C(C(C)C=C=O)N(c1ccc(F)cc1)C(C)C
InChIInChI=1S/C17H22FNO3/c1-5-22-17(21)16(13(4)10-11-20)19(12(2)3)15-8-6-14(18)7-9-15/h6-10,12-13,16H,5H2,1-4H3
InChIKeyQFTFPYADBKQZKD-UHFFFAOYSA-N
MW307.37 g/mol
LogP3.00
Rot. Bonds7

About ethyl 2-(4-fluoro-N-propan-2-ylanilino)-3-methyl-5-oxopent-4-enoate

ethyl 2-(4-fluoro-N-propan-2-ylanilino)-3-methyl-5-oxopent-4-enoate (PubChem CID 174727334) has the molecular formula C17H22FNO3 and a molecular weight of 307.37 g/mol. Its IUPAC name is ethyl 2-(4-fluoro-N-propan-2-ylanilino)-3-methyl-5-oxopent-4-enoate.

Molecular Properties

Compound Nameethyl 2-(4-fluoro-N-propan-2-ylanilino)-3-methyl-5-oxopent-4-enoate
PubChem CID174727334
Molecular FormulaC17H22FNO3
Molecular Weight307.37 g/mol
Exact Mass307.16
IUPAC Nameethyl 2-(4-fluoro-N-propan-2-ylanilino)-3-methyl-5-oxopent-4-enoate
SMILESCCOC(=O)C(C(C)C=C=O)N(c1ccc(F)cc1)C(C)C
InChIInChI=1S/C17H22FNO3/c1-5-22-17(21)16(13(4)10-11-20)19(12(2)3)15-8-6-14(18)7-9-15/h6-10,12-13,16H,5H2,1-4H3
InChIKeyQFTFPYADBKQZKD-UHFFFAOYSA-N
XLogP3.00
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}

Analyze ethyl 2-(4-fluoro-N-propan-2-ylanilino)-3-methyl-5-oxopent-4-enoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-fluoro-N-propan-2-ylanilino)-3-methyl-5-oxopent-4-enoate?
The IUPAC name of ethyl 2-(4-fluoro-N-propan-2-ylanilino)-3-methyl-5-oxopent-4-enoate (CID 174727334) is ethyl 2-(4-fluoro-N-propan-2-ylanilino)-3-methyl-5-oxopent-4-enoate.
What is the SMILES notation for ethyl 2-(4-fluoro-N-propan-2-ylanilino)-3-methyl-5-oxopent-4-enoate?
The canonical SMILES for ethyl 2-(4-fluoro-N-propan-2-ylanilino)-3-methyl-5-oxopent-4-enoate is CCOC(=O)C(C(C)C=C=O)N(c1ccc(F)cc1)C(C)C.
What is the InChIKey of ethyl 2-(4-fluoro-N-propan-2-ylanilino)-3-methyl-5-oxopent-4-enoate?
The InChIKey is QFTFPYADBKQZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO3/c1-5-22-17(21)16(13(4)10-11-20)19(12(2)3)15-8-6-14(18)7-9-15/h6-10,12-13,16H,5H2,1-4H3.
What are the key properties of ethyl 2-(4-fluoro-N-propan-2-ylanilino)-3-methyl-5-oxopent-4-enoate?
ethyl 2-(4-fluoro-N-propan-2-ylanilino)-3-methyl-5-oxopent-4-enoate has a molecular weight of 307.37 g/mol, XLogP of 3.00, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-fluoro-N-propan-2-ylanilino)-3-methyl-5-oxopent-4-enoate is sourced from PubChem (CID 174727334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).