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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Related Compounds

3,5-dimethyl-3-(2-phenylmethoxyphenyl)-1-benzofuran-2-one
CID 11267934
(3S)-3-benzyl-5-methyl-3-phenyl-1-benzofuran-2-one
CID 162398249
benzyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopentane-1-carboxylate
CID 58560493
tert-butyl N-(2-methyl-6-phenylmethoxyphenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 175096452
tert-butyl N-(2,6,6,9-tetramethyl-8-phenylmethoxybenzo[c]chromen-3-yl)carbamate
CID 170744484
3,3-dimethyl-5-phenylmethoxy-1-benzofuran-2-one
CID 563751
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;N-methyl-N-[(E)-2-(5-methyl-2-phenylmethoxyphenyl)ethylideneamino]methanamine
CID 143134687
tert-butyl 2-(2-methyl-4-phenylmethoxyphenyl)acetate
CID 70856270
tert-butyl 2-[2-[(3-bromo-5-methylphenyl)methoxy]phenyl]acetate
CID 121354476
tert-butyl 2-[4-[2,7-difluoro-9-hydroxy-3,6-bis(2-methoxyethoxymethoxy)xanthen-9-yl]-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-phenylmethoxyanilino]acetate
CID 68637794
tert-butyl (E)-4-[(3S)-3-benzyl-2-oxo-1-benzofuran-3-yl]but-2-enoate
CID 122212789
tert-butyl 2-(2-phenylmethoxyphenyl)prop-2-enoate
CID 174495508

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).