methyl 4-[2-benzoyloxy-2-(5-tert-butyl-1-benzofuran-2-yl)ethoxy]benzoate

C29H28O6 — CID 19925695

IUPACmethyl 4-[2-benzoyloxy-2-(5-tert-butyl-1-benzofuran-2-yl)ethoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(OC(=O)c2ccccc2)c2cc3cc(C(C)(C)C)ccc3o2)cc1
InChIInChI=1S/C29H28O6/c1-29(2,3)22-12-15-24-21(16-22)17-25(34-24)26(35-28(31)19-8-6-5-7-9-19)18-33-23-13-10-20(11-14-23)27(30)32-4/h5-17,26H,18H2,1-4H3
InChIKeyJEQBHSYOASNMET-UHFFFAOYSA-N
MW472.54 g/mol
LogP6.49
Rot. Bonds7

About methyl 4-[2-benzoyloxy-2-(5-tert-butyl-1-benzofuran-2-yl)ethoxy]benzoate

methyl 4-[2-benzoyloxy-2-(5-tert-butyl-1-benzofuran-2-yl)ethoxy]benzoate (PubChem CID 19925695) has the molecular formula C29H28O6 and a molecular weight of 472.54 g/mol. Its IUPAC name is methyl 4-[2-benzoyloxy-2-(5-tert-butyl-1-benzofuran-2-yl)ethoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-benzoyloxy-2-(5-tert-butyl-1-benzofuran-2-yl)ethoxy]benzoate
PubChem CID19925695
Molecular FormulaC29H28O6
Molecular Weight472.54 g/mol
Exact Mass472.19
IUPAC Namemethyl 4-[2-benzoyloxy-2-(5-tert-butyl-1-benzofuran-2-yl)ethoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(OC(=O)c2ccccc2)c2cc3cc(C(C)(C)C)ccc3o2)cc1
InChIInChI=1S/C29H28O6/c1-29(2,3)22-12-15-24-21(16-22)17-25(34-24)26(35-28(31)19-8-6-5-7-9-19)18-33-23-13-10-20(11-14-23)27(30)32-4/h5-17,26H,18H2,1-4H3
InChIKeyJEQBHSYOASNMET-UHFFFAOYSA-N
XLogP6.49
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.54
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[2-(5-chloro-1-benzofuran-2-yl)-2-hydroxyethoxy]benzoate
CID 15337970
(2-hydroxy-3-phenoxypropyl) 4-tert-butylbenzoate
CID 122466220
N-[(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-4-methoxybenzamide
CID 7276796
methyl 4-[[(1R)-1-(1-benzofuran-2-yl)ethyl]carbamoyl]benzoate
CID 9367253
methyl 4-(3-bromo-2-phenylpropoxy)benzoate
CID 65016525
methyl 2-(diethoxymethyl)-1-benzofuran-5-carboxylate
CID 22481762
methyl 5-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethoxy]-1-benzofuran-2-carboxylate
CID 67665235
methyl 4-(3,3,3-trifluoro-2-hydroxypropoxy)benzoate
CID 65019211
anisole;methyl 4-methoxybenzoate
CID 158093995
1-phenoxypropan-2-yl benzoate
CID 59854364
[2-bromo-1-(4-methoxyphenyl)ethyl] 4-tert-butylbenzoate
CID 170722930
methyl 4-[2-(4-methoxyphenyl)propan-2-yl]benzoate
CID 122488284

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-benzoyloxy-2-(5-tert-butyl-1-benzofuran-2-yl)ethoxy]benzoate?
The IUPAC name of methyl 4-[2-benzoyloxy-2-(5-tert-butyl-1-benzofuran-2-yl)ethoxy]benzoate (CID 19925695) is methyl 4-[2-benzoyloxy-2-(5-tert-butyl-1-benzofuran-2-yl)ethoxy]benzoate.
What is the SMILES notation for methyl 4-[2-benzoyloxy-2-(5-tert-butyl-1-benzofuran-2-yl)ethoxy]benzoate?
The canonical SMILES for methyl 4-[2-benzoyloxy-2-(5-tert-butyl-1-benzofuran-2-yl)ethoxy]benzoate is COC(=O)c1ccc(OCC(OC(=O)c2ccccc2)c2cc3cc(C(C)(C)C)ccc3o2)cc1.
What is the InChIKey of methyl 4-[2-benzoyloxy-2-(5-tert-butyl-1-benzofuran-2-yl)ethoxy]benzoate?
The InChIKey is JEQBHSYOASNMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28O6/c1-29(2,3)22-12-15-24-21(16-22)17-25(34-24)26(35-28(31)19-8-6-5-7-9-19)18-33-23-13-10-20(11-14-23)27(30)32-4/h5-17,26H,18H2,1-4H3.
What are the key properties of methyl 4-[2-benzoyloxy-2-(5-tert-butyl-1-benzofuran-2-yl)ethoxy]benzoate?
methyl 4-[2-benzoyloxy-2-(5-tert-butyl-1-benzofuran-2-yl)ethoxy]benzoate has a molecular weight of 472.54 g/mol, XLogP of 6.49, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-benzoyloxy-2-(5-tert-butyl-1-benzofuran-2-yl)ethoxy]benzoate is sourced from PubChem (CID 19925695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).