4-(6-methylheptyl)-5-[[4-(6-methylheptyl)-2,3-dihydro-1-benzofuran-5-yl]oxy]-2,3-dihydro-1-benzofuran

C32H46O3 — CID 67048538

IUPAC4-(6-methylheptyl)-5-[[4-(6-methylheptyl)-2,3-dihydro-1-benzofuran-5-yl]oxy]-2,3-dihydro-1-benzofuran
SMILESCC(C)CCCCCc1c(Oc2ccc3c(c2CCCCCC(C)C)CCO3)ccc2c1CCO2
InChIInChI=1S/C32H46O3/c1-23(2)11-7-5-9-13-25-27-19-21-33-29(27)15-17-31(25)35-32-18-16-30-28(20-22-34-30)26(32)14-10-6-8-12-24(3)4/h15-18,23-24H,5-14,19-22H2,1-4H3
InChIKeyQFNJOVOCLNZOFX-UHFFFAOYSA-N
MW478.72 g/mol
LogP8.87
Rot. Bonds14

About 4-(6-methylheptyl)-5-[[4-(6-methylheptyl)-2,3-dihydro-1-benzofuran-5-yl]oxy]-2,3-dihydro-1-benzofuran

4-(6-methylheptyl)-5-[[4-(6-methylheptyl)-2,3-dihydro-1-benzofuran-5-yl]oxy]-2,3-dihydro-1-benzofuran (PubChem CID 67048538) has the molecular formula C32H46O3 and a molecular weight of 478.72 g/mol. Its IUPAC name is 4-(6-methylheptyl)-5-[[4-(6-methylheptyl)-2,3-dihydro-1-benzofuran-5-yl]oxy]-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name4-(6-methylheptyl)-5-[[4-(6-methylheptyl)-2,3-dihydro-1-benzofuran-5-yl]oxy]-2,3-dihydro-1-benzofuran
PubChem CID67048538
Molecular FormulaC32H46O3
Molecular Weight478.72 g/mol
Exact Mass478.34
IUPAC Name4-(6-methylheptyl)-5-[[4-(6-methylheptyl)-2,3-dihydro-1-benzofuran-5-yl]oxy]-2,3-dihydro-1-benzofuran
SMILESCC(C)CCCCCc1c(Oc2ccc3c(c2CCCCCC(C)C)CCO3)ccc2c1CCO2
InChIInChI=1S/C32H46O3/c1-23(2)11-7-5-9-13-25-27-19-21-33-29(27)15-17-31(25)35-32-18-16-30-28(20-22-34-30)26(32)14-10-6-8-12-24(3)4/h15-18,23-24H,5-14,19-22H2,1-4H3
InChIKeyQFNJOVOCLNZOFX-UHFFFAOYSA-N
XLogP8.87
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.72
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-(6-methylheptyl)-5-[[4-(6-methylheptyl)-2,3-dihydro-1-benzofuran-5-yl]oxy]-2,3-dihydro-1-benzofuran?
The IUPAC name of 4-(6-methylheptyl)-5-[[4-(6-methylheptyl)-2,3-dihydro-1-benzofuran-5-yl]oxy]-2,3-dihydro-1-benzofuran (CID 67048538) is 4-(6-methylheptyl)-5-[[4-(6-methylheptyl)-2,3-dihydro-1-benzofuran-5-yl]oxy]-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 4-(6-methylheptyl)-5-[[4-(6-methylheptyl)-2,3-dihydro-1-benzofuran-5-yl]oxy]-2,3-dihydro-1-benzofuran?
The canonical SMILES for 4-(6-methylheptyl)-5-[[4-(6-methylheptyl)-2,3-dihydro-1-benzofuran-5-yl]oxy]-2,3-dihydro-1-benzofuran is CC(C)CCCCCc1c(Oc2ccc3c(c2CCCCCC(C)C)CCO3)ccc2c1CCO2.
What is the InChIKey of 4-(6-methylheptyl)-5-[[4-(6-methylheptyl)-2,3-dihydro-1-benzofuran-5-yl]oxy]-2,3-dihydro-1-benzofuran?
The InChIKey is QFNJOVOCLNZOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46O3/c1-23(2)11-7-5-9-13-25-27-19-21-33-29(27)15-17-31(25)35-32-18-16-30-28(20-22-34-30)26(32)14-10-6-8-12-24(3)4/h15-18,23-24H,5-14,19-22H2,1-4H3.
What are the key properties of 4-(6-methylheptyl)-5-[[4-(6-methylheptyl)-2,3-dihydro-1-benzofuran-5-yl]oxy]-2,3-dihydro-1-benzofuran?
4-(6-methylheptyl)-5-[[4-(6-methylheptyl)-2,3-dihydro-1-benzofuran-5-yl]oxy]-2,3-dihydro-1-benzofuran has a molecular weight of 478.72 g/mol, XLogP of 8.87, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-methylheptyl)-5-[[4-(6-methylheptyl)-2,3-dihydro-1-benzofuran-5-yl]oxy]-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 67048538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).