tert-butyl 2-[5-methyl-2-oxo-3-(2-phenylmethoxyphenyl)-1-benzofuran-3-yl]acetate

C28H28O5 — CID 11487603

IUPACtert-butyl 2-[5-methyl-2-oxo-3-(2-phenylmethoxyphenyl)-1-benzofuran-3-yl]acetate
SMILESCc1ccc2c(c1)C(CC(=O)OC(C)(C)C)(c1ccccc1OCc1ccccc1)C(=O)O2
InChIInChI=1S/C28H28O5/c1-19-14-15-24-22(16-19)28(26(30)32-24,17-25(29)33-27(2,3)4)21-12-8-9-13-23(21)31-18-20-10-6-5-7-11-20/h5-16H,17-18H2,1-4H3
InChIKeyDKAQGOVNMSWMDM-UHFFFAOYSA-N
MW444.53 g/mol
LogP5.51
Rot. Bonds6

About tert-butyl 2-[5-methyl-2-oxo-3-(2-phenylmethoxyphenyl)-1-benzofuran-3-yl]acetate

tert-butyl 2-[5-methyl-2-oxo-3-(2-phenylmethoxyphenyl)-1-benzofuran-3-yl]acetate (PubChem CID 11487603) has the molecular formula C28H28O5 and a molecular weight of 444.53 g/mol. Its IUPAC name is tert-butyl 2-[5-methyl-2-oxo-3-(2-phenylmethoxyphenyl)-1-benzofuran-3-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[5-methyl-2-oxo-3-(2-phenylmethoxyphenyl)-1-benzofuran-3-yl]acetate
PubChem CID11487603
Molecular FormulaC28H28O5
Molecular Weight444.53 g/mol
Exact Mass444.19
IUPAC Nametert-butyl 2-[5-methyl-2-oxo-3-(2-phenylmethoxyphenyl)-1-benzofuran-3-yl]acetate
SMILESCc1ccc2c(c1)C(CC(=O)OC(C)(C)C)(c1ccccc1OCc1ccccc1)C(=O)O2
InChIInChI=1S/C28H28O5/c1-19-14-15-24-22(16-19)28(26(30)32-24,17-25(29)33-27(2,3)4)21-12-8-9-13-23(21)31-18-20-10-6-5-7-11-20/h5-16H,17-18H2,1-4H3
InChIKeyDKAQGOVNMSWMDM-UHFFFAOYSA-N
XLogP5.51
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.53
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-methyl-2-oxo-3-(2-phenylmethoxyphenyl)-1-benzofuran-3-yl]acetate?
The IUPAC name of tert-butyl 2-[5-methyl-2-oxo-3-(2-phenylmethoxyphenyl)-1-benzofuran-3-yl]acetate (CID 11487603) is tert-butyl 2-[5-methyl-2-oxo-3-(2-phenylmethoxyphenyl)-1-benzofuran-3-yl]acetate.
What is the SMILES notation for tert-butyl 2-[5-methyl-2-oxo-3-(2-phenylmethoxyphenyl)-1-benzofuran-3-yl]acetate?
The canonical SMILES for tert-butyl 2-[5-methyl-2-oxo-3-(2-phenylmethoxyphenyl)-1-benzofuran-3-yl]acetate is Cc1ccc2c(c1)C(CC(=O)OC(C)(C)C)(c1ccccc1OCc1ccccc1)C(=O)O2.
What is the InChIKey of tert-butyl 2-[5-methyl-2-oxo-3-(2-phenylmethoxyphenyl)-1-benzofuran-3-yl]acetate?
The InChIKey is DKAQGOVNMSWMDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28O5/c1-19-14-15-24-22(16-19)28(26(30)32-24,17-25(29)33-27(2,3)4)21-12-8-9-13-23(21)31-18-20-10-6-5-7-11-20/h5-16H,17-18H2,1-4H3.
What are the key properties of tert-butyl 2-[5-methyl-2-oxo-3-(2-phenylmethoxyphenyl)-1-benzofuran-3-yl]acetate?
tert-butyl 2-[5-methyl-2-oxo-3-(2-phenylmethoxyphenyl)-1-benzofuran-3-yl]acetate has a molecular weight of 444.53 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-methyl-2-oxo-3-(2-phenylmethoxyphenyl)-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 11487603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).