methyl 5-tert-butyl-2-phenylfuran-3-carboxylate

C16H18O3 — CID 14321437

IUPACmethyl 5-tert-butyl-2-phenylfuran-3-carboxylate
SMILESCOC(=O)c1cc(C(C)(C)C)oc1-c1ccccc1
InChIInChI=1S/C16H18O3/c1-16(2,3)13-10-12(15(17)18-4)14(19-13)11-8-6-5-7-9-11/h5-10H,1-4H3
InChIKeyVAWBYKBDZJPITH-UHFFFAOYSA-N
MW258.32 g/mol
LogP4.03
Rot. Bonds2

About methyl 5-tert-butyl-2-phenylfuran-3-carboxylate

methyl 5-tert-butyl-2-phenylfuran-3-carboxylate (PubChem CID 14321437) has the molecular formula C16H18O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is methyl 5-tert-butyl-2-phenylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-tert-butyl-2-phenylfuran-3-carboxylate
PubChem CID14321437
Molecular FormulaC16H18O3
Molecular Weight258.32 g/mol
Exact Mass258.13
IUPAC Namemethyl 5-tert-butyl-2-phenylfuran-3-carboxylate
SMILESCOC(=O)c1cc(C(C)(C)C)oc1-c1ccccc1
InChIInChI=1S/C16H18O3/c1-16(2,3)13-10-12(15(17)18-4)14(19-13)11-8-6-5-7-9-11/h5-10H,1-4H3
InChIKeyVAWBYKBDZJPITH-UHFFFAOYSA-N
XLogP4.03
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-acetyl-5-phenylfuran-2-carboxylate
CID 46177429
methyl 5-iodo-2-oxo-6-phenylpyran-3-carboxylate
CID 154717333
5-tert-butyl-2-methyl-N-phenylfuran-3-carboxamide
CID 2742902
methyl 5-tert-butyl-3-formylfuran-2-carboxylate
CID 172636078
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 2-(aminomethyl)-5-phenylfuran-3-carboxylate
CID 885353
2-O-tert-butyl 4-O-methyl azulene-2,4-dicarboxylate
CID 139978690
methyl 2,5-dihydroxy-4-phenylbenzoate
CID 166444407
methyl 3-tert-butylnaphthalene-2-carboxylate
CID 58452214
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
methyl 2-[3-(2-phenylpropan-2-yl)phenyl]benzoate
CID 91807983
methyl 2-amino-4-phenylbenzoate
CID 53412316

Frequently Asked Questions

What is the IUPAC name of methyl 5-tert-butyl-2-phenylfuran-3-carboxylate?
The IUPAC name of methyl 5-tert-butyl-2-phenylfuran-3-carboxylate (CID 14321437) is methyl 5-tert-butyl-2-phenylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-tert-butyl-2-phenylfuran-3-carboxylate?
The canonical SMILES for methyl 5-tert-butyl-2-phenylfuran-3-carboxylate is COC(=O)c1cc(C(C)(C)C)oc1-c1ccccc1.
What is the InChIKey of methyl 5-tert-butyl-2-phenylfuran-3-carboxylate?
The InChIKey is VAWBYKBDZJPITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3/c1-16(2,3)13-10-12(15(17)18-4)14(19-13)11-8-6-5-7-9-11/h5-10H,1-4H3.
What are the key properties of methyl 5-tert-butyl-2-phenylfuran-3-carboxylate?
methyl 5-tert-butyl-2-phenylfuran-3-carboxylate has a molecular weight of 258.32 g/mol, XLogP of 4.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-tert-butyl-2-phenylfuran-3-carboxylate is sourced from PubChem (CID 14321437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).