ethyl 2-fluoro-2-(4-nitronaphthalen-1-yl)oxyacetate

C14H12FNO5 — CID 79356668

IUPACethyl 2-fluoro-2-(4-nitronaphthalen-1-yl)oxyacetate
SMILESCCOC(=O)C(F)Oc1ccc([N+](=O)[O-])c2ccccc12
InChIInChI=1S/C14H12FNO5/c1-2-20-14(17)13(15)21-12-8-7-11(16(18)19)9-5-3-4-6-10(9)12/h3-8,13H,2H2,1H3
InChIKeyNTUDONPCSPOTHN-UHFFFAOYSA-N
MW293.25 g/mol
LogP2.99
Rot. Bonds5

About ethyl 2-fluoro-2-(4-nitronaphthalen-1-yl)oxyacetate

ethyl 2-fluoro-2-(4-nitronaphthalen-1-yl)oxyacetate (PubChem CID 79356668) has the molecular formula C14H12FNO5 and a molecular weight of 293.25 g/mol. Its IUPAC name is ethyl 2-fluoro-2-(4-nitronaphthalen-1-yl)oxyacetate.

Molecular Properties

Compound Nameethyl 2-fluoro-2-(4-nitronaphthalen-1-yl)oxyacetate
PubChem CID79356668
Molecular FormulaC14H12FNO5
Molecular Weight293.25 g/mol
Exact Mass293.07
IUPAC Nameethyl 2-fluoro-2-(4-nitronaphthalen-1-yl)oxyacetate
SMILESCCOC(=O)C(F)Oc1ccc([N+](=O)[O-])c2ccccc12
InChIInChI=1S/C14H12FNO5/c1-2-20-14(17)13(15)21-12-8-7-11(16(18)19)9-5-3-4-6-10(9)12/h3-8,13H,2H2,1H3
InChIKeyNTUDONPCSPOTHN-UHFFFAOYSA-N
XLogP2.99
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.25
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(4-ethyl-2-nitrophenoxy)-2-fluoroacetate
CID 79356770
methyl 2-(4-nitronaphthalen-1-yl)oxypropanoate
CID 63690119
(2S)-2-(4-nitronaphthalen-1-yl)oxypropanoic acid
CID 98580976
ethyl 2-chloro-2-(4-nitronaphthalen-1-yl)acetate
CID 14667768
ethyl 2-(2-chloro-4-nitrophenoxy)-2-fluoroacetate
CID 79356650
2-(4-nitronaphthalen-1-yl)oxyacetamide
CID 55225970
ethyl 2-fluoro-2-[2-(2-hydroxyethyl)phenoxy]acetate
CID 107711553
ethane;1-(4-nitronaphthalen-1-yl)oxypropan-2-one
CID 143171180
(E)-4-(4-nitronaphthalen-1-yl)oxybut-2-enoic acid
CID 63690278
ethyl 2-fluoro-2-(2-formylphenoxy)acetate
CID 146450641
6-(4-nitronaphthalen-1-yl)oxyhexan-2-one
CID 63691549
ethyl 2-(4-cyano-2-iodo-6-nitrophenoxy)-2-fluoroacetate
CID 79357134

Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-2-(4-nitronaphthalen-1-yl)oxyacetate?
The IUPAC name of ethyl 2-fluoro-2-(4-nitronaphthalen-1-yl)oxyacetate (CID 79356668) is ethyl 2-fluoro-2-(4-nitronaphthalen-1-yl)oxyacetate.
What is the SMILES notation for ethyl 2-fluoro-2-(4-nitronaphthalen-1-yl)oxyacetate?
The canonical SMILES for ethyl 2-fluoro-2-(4-nitronaphthalen-1-yl)oxyacetate is CCOC(=O)C(F)Oc1ccc([N+](=O)[O-])c2ccccc12.
What is the InChIKey of ethyl 2-fluoro-2-(4-nitronaphthalen-1-yl)oxyacetate?
The InChIKey is NTUDONPCSPOTHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FNO5/c1-2-20-14(17)13(15)21-12-8-7-11(16(18)19)9-5-3-4-6-10(9)12/h3-8,13H,2H2,1H3.
What are the key properties of ethyl 2-fluoro-2-(4-nitronaphthalen-1-yl)oxyacetate?
ethyl 2-fluoro-2-(4-nitronaphthalen-1-yl)oxyacetate has a molecular weight of 293.25 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-2-(4-nitronaphthalen-1-yl)oxyacetate is sourced from PubChem (CID 79356668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).