[4-[2-(3,3-dimethyl-2H-1-benzofuran-5-yl)ethyl]-2-(methoxymethoxy)phenyl]methanol

C21H26O4 — CID 58047430

IUPAC[4-[2-(3,3-dimethyl-2H-1-benzofuran-5-yl)ethyl]-2-(methoxymethoxy)phenyl]methanol
SMILESCOCOc1cc(CCc2ccc3c(c2)C(C)(C)CO3)ccc1CO
InChIInChI=1S/C21H26O4/c1-21(2)13-24-19-9-7-15(10-18(19)21)4-5-16-6-8-17(12-22)20(11-16)25-14-23-3/h6-11,22H,4-5,12-14H2,1-3H3
InChIKeyAWOWXBNDJYDELU-UHFFFAOYSA-N
MW342.44 g/mol
LogP3.62
Rot. Bonds7

About [4-[2-(3,3-dimethyl-2H-1-benzofuran-5-yl)ethyl]-2-(methoxymethoxy)phenyl]methanol

[4-[2-(3,3-dimethyl-2H-1-benzofuran-5-yl)ethyl]-2-(methoxymethoxy)phenyl]methanol (PubChem CID 58047430) has the molecular formula C21H26O4 and a molecular weight of 342.44 g/mol. Its IUPAC name is [4-[2-(3,3-dimethyl-2H-1-benzofuran-5-yl)ethyl]-2-(methoxymethoxy)phenyl]methanol.

Molecular Properties

Compound Name[4-[2-(3,3-dimethyl-2H-1-benzofuran-5-yl)ethyl]-2-(methoxymethoxy)phenyl]methanol
PubChem CID58047430
Molecular FormulaC21H26O4
Molecular Weight342.44 g/mol
Exact Mass342.18
IUPAC Name[4-[2-(3,3-dimethyl-2H-1-benzofuran-5-yl)ethyl]-2-(methoxymethoxy)phenyl]methanol
SMILESCOCOc1cc(CCc2ccc3c(c2)C(C)(C)CO3)ccc1CO
InChIInChI=1S/C21H26O4/c1-21(2)13-24-19-9-7-15(10-18(19)21)4-5-16-6-8-17(12-22)20(11-16)25-14-23-3/h6-11,22H,4-5,12-14H2,1-3H3
InChIKeyAWOWXBNDJYDELU-UHFFFAOYSA-N
XLogP3.62
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(3,3-dimethyl-2H-1-benzofuran-5-yl)ethyl]-2-(methoxymethoxy)phenyl]methanol?
The IUPAC name of [4-[2-(3,3-dimethyl-2H-1-benzofuran-5-yl)ethyl]-2-(methoxymethoxy)phenyl]methanol (CID 58047430) is [4-[2-(3,3-dimethyl-2H-1-benzofuran-5-yl)ethyl]-2-(methoxymethoxy)phenyl]methanol.
What is the SMILES notation for [4-[2-(3,3-dimethyl-2H-1-benzofuran-5-yl)ethyl]-2-(methoxymethoxy)phenyl]methanol?
The canonical SMILES for [4-[2-(3,3-dimethyl-2H-1-benzofuran-5-yl)ethyl]-2-(methoxymethoxy)phenyl]methanol is COCOc1cc(CCc2ccc3c(c2)C(C)(C)CO3)ccc1CO.
What is the InChIKey of [4-[2-(3,3-dimethyl-2H-1-benzofuran-5-yl)ethyl]-2-(methoxymethoxy)phenyl]methanol?
The InChIKey is AWOWXBNDJYDELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O4/c1-21(2)13-24-19-9-7-15(10-18(19)21)4-5-16-6-8-17(12-22)20(11-16)25-14-23-3/h6-11,22H,4-5,12-14H2,1-3H3.
What are the key properties of [4-[2-(3,3-dimethyl-2H-1-benzofuran-5-yl)ethyl]-2-(methoxymethoxy)phenyl]methanol?
[4-[2-(3,3-dimethyl-2H-1-benzofuran-5-yl)ethyl]-2-(methoxymethoxy)phenyl]methanol has a molecular weight of 342.44 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(3,3-dimethyl-2H-1-benzofuran-5-yl)ethyl]-2-(methoxymethoxy)phenyl]methanol is sourced from PubChem (CID 58047430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).