ethyl (2E)-2-fluoro-2-(5H-phenanthridin-6-ylidene)acetate

C17H14FNO2 — CID 164686563

IUPACethyl (2E)-2-fluoro-2-(5H-phenanthridin-6-ylidene)acetate
SMILESCCOC(=O)/C(F)=C1\Nc2ccccc2-c2ccccc21
InChIInChI=1S/C17H14FNO2/c1-2-21-17(20)15(18)16-13-9-4-3-7-11(13)12-8-5-6-10-14(12)19-16/h3-10,19H,2H2,1H3/b16-15+
InChIKeyXQJJVLYLKHIDTL-FOCLMDBBSA-N
MW283.30 g/mol
LogP3.98
Rot. Bonds2

About ethyl (2E)-2-fluoro-2-(5H-phenanthridin-6-ylidene)acetate

ethyl (2E)-2-fluoro-2-(5H-phenanthridin-6-ylidene)acetate (PubChem CID 164686563) has the molecular formula C17H14FNO2 and a molecular weight of 283.30 g/mol. Its IUPAC name is ethyl (2E)-2-fluoro-2-(5H-phenanthridin-6-ylidene)acetate.

Molecular Properties

Compound Nameethyl (2E)-2-fluoro-2-(5H-phenanthridin-6-ylidene)acetate
PubChem CID164686563
Molecular FormulaC17H14FNO2
Molecular Weight283.30 g/mol
Exact Mass283.10
IUPAC Nameethyl (2E)-2-fluoro-2-(5H-phenanthridin-6-ylidene)acetate
SMILESCCOC(=O)/C(F)=C1\Nc2ccccc2-c2ccccc21
InChIInChI=1S/C17H14FNO2/c1-2-21-17(20)15(18)16-13-9-4-3-7-11(13)12-8-5-6-10-14(12)19-16/h3-10,19H,2H2,1H3/b16-15+
InChIKeyXQJJVLYLKHIDTL-FOCLMDBBSA-N
XLogP3.98
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 53.98
H-Bond Donors ≤ 51
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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ethyl (E)-3-[4-fluoro-2-(2-phenylethynyl)anilino]-3-phenylprop-2-enoate
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CID 164677842
ethyl (E)-3-[2-[2-(3-fluorophenyl)ethynyl]anilino]-3-phenylprop-2-enoate
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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-fluoro-2-(5H-phenanthridin-6-ylidene)acetate?
The IUPAC name of ethyl (2E)-2-fluoro-2-(5H-phenanthridin-6-ylidene)acetate (CID 164686563) is ethyl (2E)-2-fluoro-2-(5H-phenanthridin-6-ylidene)acetate.
What is the SMILES notation for ethyl (2E)-2-fluoro-2-(5H-phenanthridin-6-ylidene)acetate?
The canonical SMILES for ethyl (2E)-2-fluoro-2-(5H-phenanthridin-6-ylidene)acetate is CCOC(=O)/C(F)=C1\Nc2ccccc2-c2ccccc21.
What is the InChIKey of ethyl (2E)-2-fluoro-2-(5H-phenanthridin-6-ylidene)acetate?
The InChIKey is XQJJVLYLKHIDTL-FOCLMDBBSA-N. The full InChI is InChI=1S/C17H14FNO2/c1-2-21-17(20)15(18)16-13-9-4-3-7-11(13)12-8-5-6-10-14(12)19-16/h3-10,19H,2H2,1H3/b16-15+.
What are the key properties of ethyl (2E)-2-fluoro-2-(5H-phenanthridin-6-ylidene)acetate?
ethyl (2E)-2-fluoro-2-(5H-phenanthridin-6-ylidene)acetate has a molecular weight of 283.30 g/mol, XLogP of 3.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-fluoro-2-(5H-phenanthridin-6-ylidene)acetate is sourced from PubChem (CID 164686563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).