methyl 5-[(4-tert-butylphenoxy)methyl]furan-2-carboxylate

C17H20O4 — CID 931481

IUPACmethyl 5-[(4-tert-butylphenoxy)methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(COc2ccc(C(C)(C)C)cc2)o1
InChIInChI=1S/C17H20O4/c1-17(2,3)12-5-7-13(8-6-12)20-11-14-9-10-15(21-14)16(18)19-4/h5-10H,11H2,1-4H3
InChIKeyYZJXDVZBPGKQJD-UHFFFAOYSA-N
MW288.34 g/mol
LogP3.94
Rot. Bonds4

About methyl 5-[(4-tert-butylphenoxy)methyl]furan-2-carboxylate

methyl 5-[(4-tert-butylphenoxy)methyl]furan-2-carboxylate (PubChem CID 931481) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is methyl 5-[(4-tert-butylphenoxy)methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(4-tert-butylphenoxy)methyl]furan-2-carboxylate
PubChem CID931481
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Namemethyl 5-[(4-tert-butylphenoxy)methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(COc2ccc(C(C)(C)C)cc2)o1
InChIInChI=1S/C17H20O4/c1-17(2,3)12-5-7-13(8-6-12)20-11-14-9-10-15(21-14)16(18)19-4/h5-10H,11H2,1-4H3
InChIKeyYZJXDVZBPGKQJD-UHFFFAOYSA-N
XLogP3.94
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4-tert-butylphenoxy)methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[(4-tert-butylphenoxy)methyl]furan-2-carboxylate (CID 931481) is methyl 5-[(4-tert-butylphenoxy)methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[(4-tert-butylphenoxy)methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[(4-tert-butylphenoxy)methyl]furan-2-carboxylate is COC(=O)c1ccc(COc2ccc(C(C)(C)C)cc2)o1.
What is the InChIKey of methyl 5-[(4-tert-butylphenoxy)methyl]furan-2-carboxylate?
The InChIKey is YZJXDVZBPGKQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O4/c1-17(2,3)12-5-7-13(8-6-12)20-11-14-9-10-15(21-14)16(18)19-4/h5-10H,11H2,1-4H3.
What are the key properties of methyl 5-[(4-tert-butylphenoxy)methyl]furan-2-carboxylate?
methyl 5-[(4-tert-butylphenoxy)methyl]furan-2-carboxylate has a molecular weight of 288.34 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4-tert-butylphenoxy)methyl]furan-2-carboxylate is sourced from PubChem (CID 931481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).