methyl 2-[7-(hydroxymethyl)-5-(2-methylpropyl)-6-(3-phenylprop-2-enoxy)-1-benzofuran-3-yl]pentanoate

C28H34O5 — CID 72524231

IUPACmethyl 2-[7-(hydroxymethyl)-5-(2-methylpropyl)-6-(3-phenylprop-2-enoxy)-1-benzofuran-3-yl]pentanoate
SMILESCCCC(C(=O)OC)c1coc2c(CO)c(OCC=Cc3ccccc3)c(CC(C)C)cc12
InChIInChI=1S/C28H34O5/c1-5-10-22(28(30)31-4)25-18-33-27-23(25)16-21(15-19(2)3)26(24(27)17-29)32-14-9-13-20-11-7-6-8-12-20/h6-9,11-13,16,18-19,22,29H,5,10,14-15,17H2,1-4H3
InChIKeyKVCUHTGAAPVZJE-UHFFFAOYSA-N
MW450.58 g/mol
LogP6.27
Rot. Bonds11

About methyl 2-[7-(hydroxymethyl)-5-(2-methylpropyl)-6-(3-phenylprop-2-enoxy)-1-benzofuran-3-yl]pentanoate

methyl 2-[7-(hydroxymethyl)-5-(2-methylpropyl)-6-(3-phenylprop-2-enoxy)-1-benzofuran-3-yl]pentanoate (PubChem CID 72524231) has the molecular formula C28H34O5 and a molecular weight of 450.58 g/mol. Its IUPAC name is methyl 2-[7-(hydroxymethyl)-5-(2-methylpropyl)-6-(3-phenylprop-2-enoxy)-1-benzofuran-3-yl]pentanoate.

Molecular Properties

Compound Namemethyl 2-[7-(hydroxymethyl)-5-(2-methylpropyl)-6-(3-phenylprop-2-enoxy)-1-benzofuran-3-yl]pentanoate
PubChem CID72524231
Molecular FormulaC28H34O5
Molecular Weight450.58 g/mol
Exact Mass450.24
IUPAC Namemethyl 2-[7-(hydroxymethyl)-5-(2-methylpropyl)-6-(3-phenylprop-2-enoxy)-1-benzofuran-3-yl]pentanoate
SMILESCCCC(C(=O)OC)c1coc2c(CO)c(OCC=Cc3ccccc3)c(CC(C)C)cc12
InChIInChI=1S/C28H34O5/c1-5-10-22(28(30)31-4)25-18-33-27-23(25)16-21(15-19(2)3)26(24(27)17-29)32-14-9-13-20-11-7-6-8-12-20/h6-9,11-13,16,18-19,22,29H,5,10,14-15,17H2,1-4H3
InChIKeyKVCUHTGAAPVZJE-UHFFFAOYSA-N
XLogP6.27
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.58
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[7-(hydroxymethyl)-5-(2-methylpropyl)-6-(3-phenylprop-2-enoxy)-1-benzofuran-3-yl]pentanoate with MolForge

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Related Compounds

methyl 2-[5-(2-methylpropyl)-6-[(E)-3-phenylprop-2-enoxy]-7-[[(E)-3-phenylprop-2-enoxy]methyl]-1-benzofuran-3-yl]pentanoate
CID 59127459
(4R)-2-ethyl-6-[1-[7-(hydroxymethyl)-5-(2-methylpropyl)-6-[(E)-3-phenylprop-2-enoxy]-1-benzofuran-3-yl]butyl]-1-oxaspiro[2.5]octane-4,8-diol
CID 89112190
2-[7-(hydroxymethyl)-5-(2-methylpropyl)-6-phenylmethoxy-1-benzofuran-3-yl]ethanol
CID 59127477
methyl 2-(2-phenylethenyl)pentanoate
CID 174248915
methyl (Z)-2-benzyl-4-phenylbut-3-enoate
CID 102009191
methyl (E)-2-ethyl-4-phenylbut-3-enoate
CID 23244812
3-phenylprop-2-enyl butanoate;[(E)-3-phenylprop-2-enyl] butanoate
CID 89428693
methyl 2-(3-ethylphenyl)pentanoate
CID 142878372
[(E)-3-phenylprop-2-enyl] 2-methyl-3-oxopentanoate
CID 11086061
2-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2-methylpropyl)-6-phenylmethoxy-1-benzofuran-3-yl]ethanol
CID 59127437
(1S)-1-[2-(3-phenylprop-2-enoxy)phenyl]ethanamine
CID 78936519
methyl 2-(3-phenylprop-2-enylamino)propanoate
CID 78989064

Frequently Asked Questions

What is the IUPAC name of methyl 2-[7-(hydroxymethyl)-5-(2-methylpropyl)-6-(3-phenylprop-2-enoxy)-1-benzofuran-3-yl]pentanoate?
The IUPAC name of methyl 2-[7-(hydroxymethyl)-5-(2-methylpropyl)-6-(3-phenylprop-2-enoxy)-1-benzofuran-3-yl]pentanoate (CID 72524231) is methyl 2-[7-(hydroxymethyl)-5-(2-methylpropyl)-6-(3-phenylprop-2-enoxy)-1-benzofuran-3-yl]pentanoate.
What is the SMILES notation for methyl 2-[7-(hydroxymethyl)-5-(2-methylpropyl)-6-(3-phenylprop-2-enoxy)-1-benzofuran-3-yl]pentanoate?
The canonical SMILES for methyl 2-[7-(hydroxymethyl)-5-(2-methylpropyl)-6-(3-phenylprop-2-enoxy)-1-benzofuran-3-yl]pentanoate is CCCC(C(=O)OC)c1coc2c(CO)c(OCC=Cc3ccccc3)c(CC(C)C)cc12.
What is the InChIKey of methyl 2-[7-(hydroxymethyl)-5-(2-methylpropyl)-6-(3-phenylprop-2-enoxy)-1-benzofuran-3-yl]pentanoate?
The InChIKey is KVCUHTGAAPVZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34O5/c1-5-10-22(28(30)31-4)25-18-33-27-23(25)16-21(15-19(2)3)26(24(27)17-29)32-14-9-13-20-11-7-6-8-12-20/h6-9,11-13,16,18-19,22,29H,5,10,14-15,17H2,1-4H3.
What are the key properties of methyl 2-[7-(hydroxymethyl)-5-(2-methylpropyl)-6-(3-phenylprop-2-enoxy)-1-benzofuran-3-yl]pentanoate?
methyl 2-[7-(hydroxymethyl)-5-(2-methylpropyl)-6-(3-phenylprop-2-enoxy)-1-benzofuran-3-yl]pentanoate has a molecular weight of 450.58 g/mol, XLogP of 6.27, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[7-(hydroxymethyl)-5-(2-methylpropyl)-6-(3-phenylprop-2-enoxy)-1-benzofuran-3-yl]pentanoate is sourced from PubChem (CID 72524231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).