ethyl (E)-2,2-difluoro-7-(N-methylanilino)-7-oxohept-5-enoate

C16H19F2NO3 — CID 164674637

IUPACethyl (E)-2,2-difluoro-7-(N-methylanilino)-7-oxohept-5-enoate
SMILESCCOC(=O)C(F)(F)CC/C=C/C(=O)N(C)c1ccccc1
InChIInChI=1S/C16H19F2NO3/c1-3-22-15(21)16(17,18)12-8-7-11-14(20)19(2)13-9-5-4-6-10-13/h4-7,9-11H,3,8,12H2,1-2H3/b11-7+
InChIKeyGXKJDDWJQDMCRH-YRNVUSSQSA-N
MW311.33 g/mol
LogP3.18
Rot. Bonds7

About ethyl (E)-2,2-difluoro-7-(N-methylanilino)-7-oxohept-5-enoate

ethyl (E)-2,2-difluoro-7-(N-methylanilino)-7-oxohept-5-enoate (PubChem CID 164674637) has the molecular formula C16H19F2NO3 and a molecular weight of 311.33 g/mol. Its IUPAC name is ethyl (E)-2,2-difluoro-7-(N-methylanilino)-7-oxohept-5-enoate.

Molecular Properties

Compound Nameethyl (E)-2,2-difluoro-7-(N-methylanilino)-7-oxohept-5-enoate
PubChem CID164674637
Molecular FormulaC16H19F2NO3
Molecular Weight311.33 g/mol
Exact Mass311.13
IUPAC Nameethyl (E)-2,2-difluoro-7-(N-methylanilino)-7-oxohept-5-enoate
SMILESCCOC(=O)C(F)(F)CC/C=C/C(=O)N(C)c1ccccc1
InChIInChI=1S/C16H19F2NO3/c1-3-22-15(21)16(17,18)12-8-7-11-14(20)19(2)13-9-5-4-6-10-13/h4-7,9-11H,3,8,12H2,1-2H3/b11-7+
InChIKeyGXKJDDWJQDMCRH-YRNVUSSQSA-N
XLogP3.18
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 163563011
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CID 84552100

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2,2-difluoro-7-(N-methylanilino)-7-oxohept-5-enoate?
The IUPAC name of ethyl (E)-2,2-difluoro-7-(N-methylanilino)-7-oxohept-5-enoate (CID 164674637) is ethyl (E)-2,2-difluoro-7-(N-methylanilino)-7-oxohept-5-enoate.
What is the SMILES notation for ethyl (E)-2,2-difluoro-7-(N-methylanilino)-7-oxohept-5-enoate?
The canonical SMILES for ethyl (E)-2,2-difluoro-7-(N-methylanilino)-7-oxohept-5-enoate is CCOC(=O)C(F)(F)CC/C=C/C(=O)N(C)c1ccccc1.
What is the InChIKey of ethyl (E)-2,2-difluoro-7-(N-methylanilino)-7-oxohept-5-enoate?
The InChIKey is GXKJDDWJQDMCRH-YRNVUSSQSA-N. The full InChI is InChI=1S/C16H19F2NO3/c1-3-22-15(21)16(17,18)12-8-7-11-14(20)19(2)13-9-5-4-6-10-13/h4-7,9-11H,3,8,12H2,1-2H3/b11-7+.
What are the key properties of ethyl (E)-2,2-difluoro-7-(N-methylanilino)-7-oxohept-5-enoate?
ethyl (E)-2,2-difluoro-7-(N-methylanilino)-7-oxohept-5-enoate has a molecular weight of 311.33 g/mol, XLogP of 3.18, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2,2-difluoro-7-(N-methylanilino)-7-oxohept-5-enoate is sourced from PubChem (CID 164674637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).