methyl 2-[3-(4-tert-butyl-3,3-dimethyl-2H-furan-5-yl)phenyl]-2-cyanoacetate

C20H25NO3 — CID 134882165

IUPACmethyl 2-[3-(4-tert-butyl-3,3-dimethyl-2H-furan-5-yl)phenyl]-2-cyanoacetate
SMILESCOC(=O)C(C#N)c1cccc(C2=C(C(C)(C)C)C(C)(C)CO2)c1
InChIInChI=1S/C20H25NO3/c1-19(2,3)17-16(24-12-20(17,4)5)14-9-7-8-13(10-14)15(11-21)18(22)23-6/h7-10,15H,12H2,1-6H3
InChIKeyRZDYEDWOSCAVDL-UHFFFAOYSA-N
MW327.42 g/mol
LogP4.28
Rot. Bonds3

About methyl 2-[3-(4-tert-butyl-3,3-dimethyl-2H-furan-5-yl)phenyl]-2-cyanoacetate

methyl 2-[3-(4-tert-butyl-3,3-dimethyl-2H-furan-5-yl)phenyl]-2-cyanoacetate (PubChem CID 134882165) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is methyl 2-[3-(4-tert-butyl-3,3-dimethyl-2H-furan-5-yl)phenyl]-2-cyanoacetate.

Molecular Properties

Compound Namemethyl 2-[3-(4-tert-butyl-3,3-dimethyl-2H-furan-5-yl)phenyl]-2-cyanoacetate
PubChem CID134882165
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Namemethyl 2-[3-(4-tert-butyl-3,3-dimethyl-2H-furan-5-yl)phenyl]-2-cyanoacetate
SMILESCOC(=O)C(C#N)c1cccc(C2=C(C(C)(C)C)C(C)(C)CO2)c1
InChIInChI=1S/C20H25NO3/c1-19(2,3)17-16(24-12-20(17,4)5)14-9-7-8-13(10-14)15(11-21)18(22)23-6/h7-10,15H,12H2,1-6H3
InChIKeyRZDYEDWOSCAVDL-UHFFFAOYSA-N
XLogP4.28
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(4-tert-butyl-3,3-dimethyl-2H-furan-5-yl)phenyl]-2-cyanoacetate?
The IUPAC name of methyl 2-[3-(4-tert-butyl-3,3-dimethyl-2H-furan-5-yl)phenyl]-2-cyanoacetate (CID 134882165) is methyl 2-[3-(4-tert-butyl-3,3-dimethyl-2H-furan-5-yl)phenyl]-2-cyanoacetate.
What is the SMILES notation for methyl 2-[3-(4-tert-butyl-3,3-dimethyl-2H-furan-5-yl)phenyl]-2-cyanoacetate?
The canonical SMILES for methyl 2-[3-(4-tert-butyl-3,3-dimethyl-2H-furan-5-yl)phenyl]-2-cyanoacetate is COC(=O)C(C#N)c1cccc(C2=C(C(C)(C)C)C(C)(C)CO2)c1.
What is the InChIKey of methyl 2-[3-(4-tert-butyl-3,3-dimethyl-2H-furan-5-yl)phenyl]-2-cyanoacetate?
The InChIKey is RZDYEDWOSCAVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3/c1-19(2,3)17-16(24-12-20(17,4)5)14-9-7-8-13(10-14)15(11-21)18(22)23-6/h7-10,15H,12H2,1-6H3.
What are the key properties of methyl 2-[3-(4-tert-butyl-3,3-dimethyl-2H-furan-5-yl)phenyl]-2-cyanoacetate?
methyl 2-[3-(4-tert-butyl-3,3-dimethyl-2H-furan-5-yl)phenyl]-2-cyanoacetate has a molecular weight of 327.42 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(4-tert-butyl-3,3-dimethyl-2H-furan-5-yl)phenyl]-2-cyanoacetate is sourced from PubChem (CID 134882165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).