ethyl 2-[6-(4-nitrophenyl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetate

C22H20F3NO5 — CID 71062840

IUPACethyl 2-[6-(4-nitrophenyl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetate
SMILESCCOC(=O)CC1(CC(F)(F)F)CCc2cc(-c3ccc([N+](=O)[O-])cc3)ccc2C1=O
InChIInChI=1S/C22H20F3NO5/c1-2-31-19(27)12-21(13-22(23,24)25)10-9-16-11-15(5-8-18(16)20(21)28)14-3-6-17(7-4-14)26(29)30/h3-8,11H,2,9-10,12-13H2,1H3
InChIKeyPDDUZGIIFUJJJI-UHFFFAOYSA-N
MW435.40 g/mol
LogP5.28
Rot. Bonds6

About ethyl 2-[6-(4-nitrophenyl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetate

ethyl 2-[6-(4-nitrophenyl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetate (PubChem CID 71062840) has the molecular formula C22H20F3NO5 and a molecular weight of 435.40 g/mol. Its IUPAC name is ethyl 2-[6-(4-nitrophenyl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-(4-nitrophenyl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetate
PubChem CID71062840
Molecular FormulaC22H20F3NO5
Molecular Weight435.40 g/mol
Exact Mass435.13
IUPAC Nameethyl 2-[6-(4-nitrophenyl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetate
SMILESCCOC(=O)CC1(CC(F)(F)F)CCc2cc(-c3ccc([N+](=O)[O-])cc3)ccc2C1=O
InChIInChI=1S/C22H20F3NO5/c1-2-31-19(27)12-21(13-22(23,24)25)10-9-16-11-15(5-8-18(16)20(21)28)14-3-6-17(7-4-14)26(29)30/h3-8,11H,2,9-10,12-13H2,1H3
InChIKeyPDDUZGIIFUJJJI-UHFFFAOYSA-N
XLogP5.28
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.40
LogP ≤ 55.28
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-(4-nitrophenyl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetate?
The IUPAC name of ethyl 2-[6-(4-nitrophenyl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetate (CID 71062840) is ethyl 2-[6-(4-nitrophenyl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetate.
What is the SMILES notation for ethyl 2-[6-(4-nitrophenyl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetate?
The canonical SMILES for ethyl 2-[6-(4-nitrophenyl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetate is CCOC(=O)CC1(CC(F)(F)F)CCc2cc(-c3ccc([N+](=O)[O-])cc3)ccc2C1=O.
What is the InChIKey of ethyl 2-[6-(4-nitrophenyl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetate?
The InChIKey is PDDUZGIIFUJJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3NO5/c1-2-31-19(27)12-21(13-22(23,24)25)10-9-16-11-15(5-8-18(16)20(21)28)14-3-6-17(7-4-14)26(29)30/h3-8,11H,2,9-10,12-13H2,1H3.
What are the key properties of ethyl 2-[6-(4-nitrophenyl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetate?
ethyl 2-[6-(4-nitrophenyl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetate has a molecular weight of 435.40 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-(4-nitrophenyl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetate is sourced from PubChem (CID 71062840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).