ethyl 2-[2-(4-methylcyclohexyl)imino-5-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]furan-3-yl]acetate

C23H26F3NO4 — CID 166163607

IUPACethyl 2-[2-(4-methylcyclohexyl)imino-5-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]furan-3-yl]acetate
SMILESCCOC(=O)CC1=C(Cc2cccc(C(F)(F)F)c2)C(=O)O/C1=N\C1CCC(C)CC1
InChIInChI=1S/C23H26F3NO4/c1-3-30-20(28)13-18-19(12-15-5-4-6-16(11-15)23(24,25)26)22(29)31-21(18)27-17-9-7-14(2)8-10-17/h4-6,11,14,17H,3,7-10,12-13H2,1-2H3/b27-21-
InChIKeyZLVWCBPNHTWMGS-MEFGMAGPSA-N
MW437.46 g/mol
LogP5.03
Rot. Bonds6

About ethyl 2-[2-(4-methylcyclohexyl)imino-5-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]furan-3-yl]acetate

ethyl 2-[2-(4-methylcyclohexyl)imino-5-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]furan-3-yl]acetate (PubChem CID 166163607) has the molecular formula C23H26F3NO4 and a molecular weight of 437.46 g/mol. Its IUPAC name is ethyl 2-[2-(4-methylcyclohexyl)imino-5-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]furan-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(4-methylcyclohexyl)imino-5-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]furan-3-yl]acetate
PubChem CID166163607
Molecular FormulaC23H26F3NO4
Molecular Weight437.46 g/mol
Exact Mass437.18
IUPAC Nameethyl 2-[2-(4-methylcyclohexyl)imino-5-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]furan-3-yl]acetate
SMILESCCOC(=O)CC1=C(Cc2cccc(C(F)(F)F)c2)C(=O)O/C1=N\C1CCC(C)CC1
InChIInChI=1S/C23H26F3NO4/c1-3-30-20(28)13-18-19(12-15-5-4-6-16(11-15)23(24,25)26)22(29)31-21(18)27-17-9-7-14(2)8-10-17/h4-6,11,14,17H,3,7-10,12-13H2,1-2H3/b27-21-
InChIKeyZLVWCBPNHTWMGS-MEFGMAGPSA-N
XLogP5.03
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.46
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-methylcyclohexyl)imino-5-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]furan-3-yl]acetate?
The IUPAC name of ethyl 2-[2-(4-methylcyclohexyl)imino-5-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]furan-3-yl]acetate (CID 166163607) is ethyl 2-[2-(4-methylcyclohexyl)imino-5-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]furan-3-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(4-methylcyclohexyl)imino-5-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]furan-3-yl]acetate?
The canonical SMILES for ethyl 2-[2-(4-methylcyclohexyl)imino-5-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]furan-3-yl]acetate is CCOC(=O)CC1=C(Cc2cccc(C(F)(F)F)c2)C(=O)O/C1=N\C1CCC(C)CC1.
What is the InChIKey of ethyl 2-[2-(4-methylcyclohexyl)imino-5-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]furan-3-yl]acetate?
The InChIKey is ZLVWCBPNHTWMGS-MEFGMAGPSA-N. The full InChI is InChI=1S/C23H26F3NO4/c1-3-30-20(28)13-18-19(12-15-5-4-6-16(11-15)23(24,25)26)22(29)31-21(18)27-17-9-7-14(2)8-10-17/h4-6,11,14,17H,3,7-10,12-13H2,1-2H3/b27-21-.
What are the key properties of ethyl 2-[2-(4-methylcyclohexyl)imino-5-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]furan-3-yl]acetate?
ethyl 2-[2-(4-methylcyclohexyl)imino-5-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]furan-3-yl]acetate has a molecular weight of 437.46 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(4-methylcyclohexyl)imino-5-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]furan-3-yl]acetate is sourced from PubChem (CID 166163607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).