2-[4-[3-[4-(3,3-dimethyloxetan-2-yl)phenoxy]-2-methylpropyl]phenyl]-3,3-dimethyloxetane

C26H34O3 — CID 143239781

IUPAC2-[4-[3-[4-(3,3-dimethyloxetan-2-yl)phenoxy]-2-methylpropyl]phenyl]-3,3-dimethyloxetane
SMILESCC(COc1ccc(C2OCC2(C)C)cc1)Cc1ccc(C2OCC2(C)C)cc1
InChIInChI=1S/C26H34O3/c1-18(14-19-6-8-20(9-7-19)23-25(2,3)16-28-23)15-27-22-12-10-21(11-13-22)24-26(4,5)17-29-24/h6-13,18,23-24H,14-17H2,1-5H3
InChIKeyIPPBGQRSQBYUAF-UHFFFAOYSA-N
MW394.56 g/mol
LogP6.14
Rot. Bonds7

About 2-[4-[3-[4-(3,3-dimethyloxetan-2-yl)phenoxy]-2-methylpropyl]phenyl]-3,3-dimethyloxetane

2-[4-[3-[4-(3,3-dimethyloxetan-2-yl)phenoxy]-2-methylpropyl]phenyl]-3,3-dimethyloxetane (PubChem CID 143239781) has the molecular formula C26H34O3 and a molecular weight of 394.56 g/mol. Its IUPAC name is 2-[4-[3-[4-(3,3-dimethyloxetan-2-yl)phenoxy]-2-methylpropyl]phenyl]-3,3-dimethyloxetane.

Molecular Properties

Compound Name2-[4-[3-[4-(3,3-dimethyloxetan-2-yl)phenoxy]-2-methylpropyl]phenyl]-3,3-dimethyloxetane
PubChem CID143239781
Molecular FormulaC26H34O3
Molecular Weight394.56 g/mol
Exact Mass394.25
IUPAC Name2-[4-[3-[4-(3,3-dimethyloxetan-2-yl)phenoxy]-2-methylpropyl]phenyl]-3,3-dimethyloxetane
SMILESCC(COc1ccc(C2OCC2(C)C)cc1)Cc1ccc(C2OCC2(C)C)cc1
InChIInChI=1S/C26H34O3/c1-18(14-19-6-8-20(9-7-19)23-25(2,3)16-28-23)15-27-22-12-10-21(11-13-22)24-26(4,5)17-29-24/h6-13,18,23-24H,14-17H2,1-5H3
InChIKeyIPPBGQRSQBYUAF-UHFFFAOYSA-N
XLogP6.14
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.56
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[4-(3,3-dimethyloxetan-2-yl)phenoxy]-2-methylpropyl]phenyl]-3,3-dimethyloxetane?
The IUPAC name of 2-[4-[3-[4-(3,3-dimethyloxetan-2-yl)phenoxy]-2-methylpropyl]phenyl]-3,3-dimethyloxetane (CID 143239781) is 2-[4-[3-[4-(3,3-dimethyloxetan-2-yl)phenoxy]-2-methylpropyl]phenyl]-3,3-dimethyloxetane.
What is the SMILES notation for 2-[4-[3-[4-(3,3-dimethyloxetan-2-yl)phenoxy]-2-methylpropyl]phenyl]-3,3-dimethyloxetane?
The canonical SMILES for 2-[4-[3-[4-(3,3-dimethyloxetan-2-yl)phenoxy]-2-methylpropyl]phenyl]-3,3-dimethyloxetane is CC(COc1ccc(C2OCC2(C)C)cc1)Cc1ccc(C2OCC2(C)C)cc1.
What is the InChIKey of 2-[4-[3-[4-(3,3-dimethyloxetan-2-yl)phenoxy]-2-methylpropyl]phenyl]-3,3-dimethyloxetane?
The InChIKey is IPPBGQRSQBYUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O3/c1-18(14-19-6-8-20(9-7-19)23-25(2,3)16-28-23)15-27-22-12-10-21(11-13-22)24-26(4,5)17-29-24/h6-13,18,23-24H,14-17H2,1-5H3.
What are the key properties of 2-[4-[3-[4-(3,3-dimethyloxetan-2-yl)phenoxy]-2-methylpropyl]phenyl]-3,3-dimethyloxetane?
2-[4-[3-[4-(3,3-dimethyloxetan-2-yl)phenoxy]-2-methylpropyl]phenyl]-3,3-dimethyloxetane has a molecular weight of 394.56 g/mol, XLogP of 6.14, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[4-(3,3-dimethyloxetan-2-yl)phenoxy]-2-methylpropyl]phenyl]-3,3-dimethyloxetane is sourced from PubChem (CID 143239781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).