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

C37H42O5 — CID 59127459

IUPACmethyl 2-[5-(2-methylpropyl)-6-[(E)-3-phenylprop-2-enoxy]-7-[[(E)-3-phenylprop-2-enoxy]methyl]-1-benzofuran-3-yl]pentanoate
SMILESCCCC(C(=O)OC)c1coc2c(COC/C=C/c3ccccc3)c(OC/C=C/c3ccccc3)c(CC(C)C)cc12
InChIInChI=1S/C37H42O5/c1-5-14-31(37(38)39-4)33-26-42-36-32(33)24-30(23-27(2)3)35(41-22-13-20-29-17-10-7-11-18-29)34(36)25-40-21-12-19-28-15-8-6-9-16-28/h6-13,15-20,24,26-27,31H,5,14,21-23,25H2,1-4H3/b19-12+,20-13+
InChIKeyRTRGNIVJJPJTIX-KVOOEGMKSA-N
MW566.74 g/mol
LogP9.01
Rot. Bonds15

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

methyl 2-[5-(2-methylpropyl)-6-[(E)-3-phenylprop-2-enoxy]-7-[[(E)-3-phenylprop-2-enoxy]methyl]-1-benzofuran-3-yl]pentanoate (PubChem CID 59127459) has the molecular formula C37H42O5 and a molecular weight of 566.74 g/mol. Its IUPAC name is methyl 2-[5-(2-methylpropyl)-6-[(E)-3-phenylprop-2-enoxy]-7-[[(E)-3-phenylprop-2-enoxy]methyl]-1-benzofuran-3-yl]pentanoate.

Molecular Properties

Compound Namemethyl 2-[5-(2-methylpropyl)-6-[(E)-3-phenylprop-2-enoxy]-7-[[(E)-3-phenylprop-2-enoxy]methyl]-1-benzofuran-3-yl]pentanoate
PubChem CID59127459
Molecular FormulaC37H42O5
Molecular Weight566.74 g/mol
Exact Mass566.30
IUPAC Namemethyl 2-[5-(2-methylpropyl)-6-[(E)-3-phenylprop-2-enoxy]-7-[[(E)-3-phenylprop-2-enoxy]methyl]-1-benzofuran-3-yl]pentanoate
SMILESCCCC(C(=O)OC)c1coc2c(COC/C=C/c3ccccc3)c(OC/C=C/c3ccccc3)c(CC(C)C)cc12
InChIInChI=1S/C37H42O5/c1-5-14-31(37(38)39-4)33-26-42-36-32(33)24-30(23-27(2)3)35(41-22-13-20-29-17-10-7-11-18-29)34(36)25-40-21-12-19-28-15-8-6-9-16-28/h6-13,15-20,24,26-27,31H,5,14,21-23,25H2,1-4H3/b19-12+,20-13+
InChIKeyRTRGNIVJJPJTIX-KVOOEGMKSA-N
XLogP9.01
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.74
LogP ≤ 59.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(2-methylpropyl)-6-[(E)-3-phenylprop-2-enoxy]-7-[[(E)-3-phenylprop-2-enoxy]methyl]-1-benzofuran-3-yl]pentanoate?
The IUPAC name of 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) is methyl 2-[5-(2-methylpropyl)-6-[(E)-3-phenylprop-2-enoxy]-7-[[(E)-3-phenylprop-2-enoxy]methyl]-1-benzofuran-3-yl]pentanoate.
What is the SMILES notation for methyl 2-[5-(2-methylpropyl)-6-[(E)-3-phenylprop-2-enoxy]-7-[[(E)-3-phenylprop-2-enoxy]methyl]-1-benzofuran-3-yl]pentanoate?
The canonical SMILES for methyl 2-[5-(2-methylpropyl)-6-[(E)-3-phenylprop-2-enoxy]-7-[[(E)-3-phenylprop-2-enoxy]methyl]-1-benzofuran-3-yl]pentanoate is CCCC(C(=O)OC)c1coc2c(COC/C=C/c3ccccc3)c(OC/C=C/c3ccccc3)c(CC(C)C)cc12.
What is the InChIKey of methyl 2-[5-(2-methylpropyl)-6-[(E)-3-phenylprop-2-enoxy]-7-[[(E)-3-phenylprop-2-enoxy]methyl]-1-benzofuran-3-yl]pentanoate?
The InChIKey is RTRGNIVJJPJTIX-KVOOEGMKSA-N. The full InChI is InChI=1S/C37H42O5/c1-5-14-31(37(38)39-4)33-26-42-36-32(33)24-30(23-27(2)3)35(41-22-13-20-29-17-10-7-11-18-29)34(36)25-40-21-12-19-28-15-8-6-9-16-28/h6-13,15-20,24,26-27,31H,5,14,21-23,25H2,1-4H3/b19-12+,20-13+.
What are the key properties of methyl 2-[5-(2-methylpropyl)-6-[(E)-3-phenylprop-2-enoxy]-7-[[(E)-3-phenylprop-2-enoxy]methyl]-1-benzofuran-3-yl]pentanoate?
methyl 2-[5-(2-methylpropyl)-6-[(E)-3-phenylprop-2-enoxy]-7-[[(E)-3-phenylprop-2-enoxy]methyl]-1-benzofuran-3-yl]pentanoate has a molecular weight of 566.74 g/mol, XLogP of 9.01, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(2-methylpropyl)-6-[(E)-3-phenylprop-2-enoxy]-7-[[(E)-3-phenylprop-2-enoxy]methyl]-1-benzofuran-3-yl]pentanoate is sourced from PubChem (CID 59127459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).