2-[3-[2-[5-(3,3-dimethyloxetan-2-yl)-2-methoxyphenyl]propan-2-yl]-4-methoxyphenyl]-3,3-dimethyloxetane

C27H36O4 — CID 58785505

IUPAC2-[3-[2-[5-(3,3-dimethyloxetan-2-yl)-2-methoxyphenyl]propan-2-yl]-4-methoxyphenyl]-3,3-dimethyloxetane
SMILESCOc1ccc(C2OCC2(C)C)cc1C(C)(C)c1cc(C2OCC2(C)C)ccc1OC
InChIInChI=1S/C27H36O4/c1-25(2)15-30-23(25)17-9-11-21(28-7)19(13-17)27(5,6)20-14-18(10-12-22(20)29-8)24-26(3,4)16-31-24/h9-14,23-24H,15-16H2,1-8H3
InChIKeyWSCHHWDMGQJINK-UHFFFAOYSA-N
MW424.58 g/mol
LogP6.22
Rot. Bonds6

About 2-[3-[2-[5-(3,3-dimethyloxetan-2-yl)-2-methoxyphenyl]propan-2-yl]-4-methoxyphenyl]-3,3-dimethyloxetane

2-[3-[2-[5-(3,3-dimethyloxetan-2-yl)-2-methoxyphenyl]propan-2-yl]-4-methoxyphenyl]-3,3-dimethyloxetane (PubChem CID 58785505) has the molecular formula C27H36O4 and a molecular weight of 424.58 g/mol. Its IUPAC name is 2-[3-[2-[5-(3,3-dimethyloxetan-2-yl)-2-methoxyphenyl]propan-2-yl]-4-methoxyphenyl]-3,3-dimethyloxetane.

Molecular Properties

Compound Name2-[3-[2-[5-(3,3-dimethyloxetan-2-yl)-2-methoxyphenyl]propan-2-yl]-4-methoxyphenyl]-3,3-dimethyloxetane
PubChem CID58785505
Molecular FormulaC27H36O4
Molecular Weight424.58 g/mol
Exact Mass424.26
IUPAC Name2-[3-[2-[5-(3,3-dimethyloxetan-2-yl)-2-methoxyphenyl]propan-2-yl]-4-methoxyphenyl]-3,3-dimethyloxetane
SMILESCOc1ccc(C2OCC2(C)C)cc1C(C)(C)c1cc(C2OCC2(C)C)ccc1OC
InChIInChI=1S/C27H36O4/c1-25(2)15-30-23(25)17-9-11-21(28-7)19(13-17)27(5,6)20-14-18(10-12-22(20)29-8)24-26(3,4)16-31-24/h9-14,23-24H,15-16H2,1-8H3
InChIKeyWSCHHWDMGQJINK-UHFFFAOYSA-N
XLogP6.22
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.58
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[5-(3,3-dimethyloxetan-2-yl)-2-methoxyphenyl]propan-2-yl]-4-methoxyphenyl]-3,3-dimethyloxetane?
The IUPAC name of 2-[3-[2-[5-(3,3-dimethyloxetan-2-yl)-2-methoxyphenyl]propan-2-yl]-4-methoxyphenyl]-3,3-dimethyloxetane (CID 58785505) is 2-[3-[2-[5-(3,3-dimethyloxetan-2-yl)-2-methoxyphenyl]propan-2-yl]-4-methoxyphenyl]-3,3-dimethyloxetane.
What is the SMILES notation for 2-[3-[2-[5-(3,3-dimethyloxetan-2-yl)-2-methoxyphenyl]propan-2-yl]-4-methoxyphenyl]-3,3-dimethyloxetane?
The canonical SMILES for 2-[3-[2-[5-(3,3-dimethyloxetan-2-yl)-2-methoxyphenyl]propan-2-yl]-4-methoxyphenyl]-3,3-dimethyloxetane is COc1ccc(C2OCC2(C)C)cc1C(C)(C)c1cc(C2OCC2(C)C)ccc1OC.
What is the InChIKey of 2-[3-[2-[5-(3,3-dimethyloxetan-2-yl)-2-methoxyphenyl]propan-2-yl]-4-methoxyphenyl]-3,3-dimethyloxetane?
The InChIKey is WSCHHWDMGQJINK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O4/c1-25(2)15-30-23(25)17-9-11-21(28-7)19(13-17)27(5,6)20-14-18(10-12-22(20)29-8)24-26(3,4)16-31-24/h9-14,23-24H,15-16H2,1-8H3.
What are the key properties of 2-[3-[2-[5-(3,3-dimethyloxetan-2-yl)-2-methoxyphenyl]propan-2-yl]-4-methoxyphenyl]-3,3-dimethyloxetane?
2-[3-[2-[5-(3,3-dimethyloxetan-2-yl)-2-methoxyphenyl]propan-2-yl]-4-methoxyphenyl]-3,3-dimethyloxetane has a molecular weight of 424.58 g/mol, XLogP of 6.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[5-(3,3-dimethyloxetan-2-yl)-2-methoxyphenyl]propan-2-yl]-4-methoxyphenyl]-3,3-dimethyloxetane is sourced from PubChem (CID 58785505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).