carbon dioxide;ethyl 2-(4-fluorophenyl)-2-pentoxyacetate

C16H21FO5 — CID 158948360

IUPACcarbon dioxide;ethyl 2-(4-fluorophenyl)-2-pentoxyacetate
SMILESCCCCCOC(C(=O)OCC)c1ccc(F)cc1.O=C=O
InChIInChI=1S/C15H21FO3.CO2/c1-3-5-6-11-19-14(15(17)18-4-2)12-7-9-13(16)10-8-12;2-1-3/h7-10,14H,3-6,11H2,1-2H3;
InChIKeyJLCNZFAUYZWDNM-UHFFFAOYSA-N
MW312.34 g/mol
LogP3.05
Rot. Bonds8

About carbon dioxide;ethyl 2-(4-fluorophenyl)-2-pentoxyacetate

carbon dioxide;ethyl 2-(4-fluorophenyl)-2-pentoxyacetate (PubChem CID 158948360) has the molecular formula C16H21FO5 and a molecular weight of 312.34 g/mol. Its IUPAC name is carbon dioxide;ethyl 2-(4-fluorophenyl)-2-pentoxyacetate.

Molecular Properties

Compound Namecarbon dioxide;ethyl 2-(4-fluorophenyl)-2-pentoxyacetate
PubChem CID158948360
Molecular FormulaC16H21FO5
Molecular Weight312.34 g/mol
Exact Mass312.14
IUPAC Namecarbon dioxide;ethyl 2-(4-fluorophenyl)-2-pentoxyacetate
SMILESCCCCCOC(C(=O)OCC)c1ccc(F)cc1.O=C=O
InChIInChI=1S/C15H21FO3.CO2/c1-3-5-6-11-19-14(15(17)18-4-2)12-7-9-13(16)10-8-12;2-1-3/h7-10,14H,3-6,11H2,1-2H3;
InChIKeyJLCNZFAUYZWDNM-UHFFFAOYSA-N
XLogP3.05
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-[2-ethoxy-1-(4-fluorophenyl)-2-oxoethoxy]hexanoate
CID 151612453
ethyl 2-heptoxy-2-phenylacetate
CID 106676796
methyl (2R)-2-decoxy-2-phenylacetate
CID 45114277
ethyl 2-fluoro-2-octoxyacetate
CID 79357216
ethyl 2-(4-bromophenyl)-2-ethoxyacetate
CID 12714669
diethyl 2-[(R)-cyano-(4-fluorophenyl)methyl]propanedioate
CID 134942824
ethyl 2-(4-bromophenyl)-2-(trifluoromethoxy)acetate
CID 132528028
ethyl 2-(3,3-dimethylbutoxy)-2-phenylacetate
CID 106676840
ethyl 3,3-bis(4-fluorophenyl)propanoate
CID 23522917
5-O-[1-(4-fluorophenyl)ethyl] 1-O-heptyl pentanedioate
CID 91711814
ethyl 2-cyano-3-(4-fluorophenyl)-3-oxopropanoate
CID 45156696
ethyl 2-(2-aminoethoxy)-2-(4-nitrophenyl)acetate
CID 175070087

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;ethyl 2-(4-fluorophenyl)-2-pentoxyacetate?
The IUPAC name of carbon dioxide;ethyl 2-(4-fluorophenyl)-2-pentoxyacetate (CID 158948360) is carbon dioxide;ethyl 2-(4-fluorophenyl)-2-pentoxyacetate.
What is the SMILES notation for carbon dioxide;ethyl 2-(4-fluorophenyl)-2-pentoxyacetate?
The canonical SMILES for carbon dioxide;ethyl 2-(4-fluorophenyl)-2-pentoxyacetate is CCCCCOC(C(=O)OCC)c1ccc(F)cc1.O=C=O.
What is the InChIKey of carbon dioxide;ethyl 2-(4-fluorophenyl)-2-pentoxyacetate?
The InChIKey is JLCNZFAUYZWDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FO3.CO2/c1-3-5-6-11-19-14(15(17)18-4-2)12-7-9-13(16)10-8-12;2-1-3/h7-10,14H,3-6,11H2,1-2H3;.
What are the key properties of carbon dioxide;ethyl 2-(4-fluorophenyl)-2-pentoxyacetate?
carbon dioxide;ethyl 2-(4-fluorophenyl)-2-pentoxyacetate has a molecular weight of 312.34 g/mol, XLogP of 3.05, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;ethyl 2-(4-fluorophenyl)-2-pentoxyacetate is sourced from PubChem (CID 158948360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).