ethyl 2-[4-(2,4-difluorophenoxy)but-2-ynylamino]-2-oxoacetate

C14H13F2NO4 — CID 90577648

IUPACethyl 2-[4-(2,4-difluorophenoxy)but-2-ynylamino]-2-oxoacetate
SMILESCCOC(=O)C(=O)NCC#CCOc1ccc(F)cc1F
InChIInChI=1S/C14H13F2NO4/c1-2-20-14(19)13(18)17-7-3-4-8-21-12-6-5-10(15)9-11(12)16/h5-6,9H,2,7-8H2,1H3,(H,17,18)
InChIKeyQIPKFUFBCWWESG-UHFFFAOYSA-N
MW297.26 g/mol
LogP1.03
Rot. Bonds4

About ethyl 2-[4-(2,4-difluorophenoxy)but-2-ynylamino]-2-oxoacetate

ethyl 2-[4-(2,4-difluorophenoxy)but-2-ynylamino]-2-oxoacetate (PubChem CID 90577648) has the molecular formula C14H13F2NO4 and a molecular weight of 297.26 g/mol. Its IUPAC name is ethyl 2-[4-(2,4-difluorophenoxy)but-2-ynylamino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[4-(2,4-difluorophenoxy)but-2-ynylamino]-2-oxoacetate
PubChem CID90577648
Molecular FormulaC14H13F2NO4
Molecular Weight297.26 g/mol
Exact Mass297.08
IUPAC Nameethyl 2-[4-(2,4-difluorophenoxy)but-2-ynylamino]-2-oxoacetate
SMILESCCOC(=O)C(=O)NCC#CCOc1ccc(F)cc1F
InChIInChI=1S/C14H13F2NO4/c1-2-20-14(19)13(18)17-7-3-4-8-21-12-6-5-10(15)9-11(12)16/h5-6,9H,2,7-8H2,1H3,(H,17,18)
InChIKeyQIPKFUFBCWWESG-UHFFFAOYSA-N
XLogP1.03
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.26
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(2,4-difluorophenoxy)but-2-ynyl]pentanamide
CID 90577630
N-[4-(2,4-difluorophenoxy)but-2-ynyl]-3,5-dimethylbenzamide
CID 90577659
ethyl 2-[4-(2-carbamoylphenoxy)but-2-ynylamino]-2-oxoacetate
CID 90580446
3-chloro-N-[4-(2,4-difluorophenoxy)but-2-ynyl]propanamide
CID 90577651
4-bromo-N-[4-(2,4-difluorophenoxy)but-2-ynyl]benzamide
CID 90577685
N-[4-(2,4-difluorophenoxy)but-2-ynyl]-2-oxo-1H-pyridine-3-carboxamide
CID 90577578
1-acetyl-N-[4-(2,4-difluorophenoxy)but-2-ynyl]piperidine-4-carboxamide
CID 90577622
N-[4-(2,4-difluorophenoxy)but-2-ynyl]methanesulfonamide
CID 90577892
1-[4-(2,4-difluorophenoxy)but-2-ynyl]-3-(4-methoxyphenyl)urea
CID 90577857
N-[4-(2,4-difluorophenoxy)but-2-ynyl]-2-(4-phenylphenyl)acetamide
CID 90577778
N-[4-(2,4-difluorophenoxy)but-2-ynyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 90577590
3-cyano-N-[4-(2,4-difluorophenoxy)but-2-ynyl]benzamide
CID 90577816

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(2,4-difluorophenoxy)but-2-ynylamino]-2-oxoacetate?
The IUPAC name of ethyl 2-[4-(2,4-difluorophenoxy)but-2-ynylamino]-2-oxoacetate (CID 90577648) is ethyl 2-[4-(2,4-difluorophenoxy)but-2-ynylamino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[4-(2,4-difluorophenoxy)but-2-ynylamino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[4-(2,4-difluorophenoxy)but-2-ynylamino]-2-oxoacetate is CCOC(=O)C(=O)NCC#CCOc1ccc(F)cc1F.
What is the InChIKey of ethyl 2-[4-(2,4-difluorophenoxy)but-2-ynylamino]-2-oxoacetate?
The InChIKey is QIPKFUFBCWWESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2NO4/c1-2-20-14(19)13(18)17-7-3-4-8-21-12-6-5-10(15)9-11(12)16/h5-6,9H,2,7-8H2,1H3,(H,17,18).
What are the key properties of ethyl 2-[4-(2,4-difluorophenoxy)but-2-ynylamino]-2-oxoacetate?
ethyl 2-[4-(2,4-difluorophenoxy)but-2-ynylamino]-2-oxoacetate has a molecular weight of 297.26 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(2,4-difluorophenoxy)but-2-ynylamino]-2-oxoacetate is sourced from PubChem (CID 90577648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).