3-[[4-[1,4-bis[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]cyclohexyl]phenoxy]methyl]-3-ethyloxetane

C42H54O6 — CID 59386217

IUPAC3-[[4-[1,4-bis[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]cyclohexyl]phenoxy]methyl]-3-ethyloxetane
SMILESCCC1(COc2ccc(C3CCC(c4ccc(OCC5(CC)COC5)cc4)(c4ccc(OCC5(CC)COC5)cc4)CC3)cc2)COC1
InChIInChI=1S/C42H54O6/c1-4-39(23-43-24-39)29-46-36-13-7-32(8-14-36)33-19-21-42(22-20-33,34-9-15-37(16-10-34)47-30-40(5-2)25-44-26-40)35-11-17-38(18-12-35)48-31-41(6-3)27-45-28-41/h7-18,33H,4-6,19-31H2,1-3H3
InChIKeyZBWHQKSPOFXEPV-UHFFFAOYSA-N
MW654.89 g/mol
LogP8.75
Rot. Bonds15

About 3-[[4-[1,4-bis[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]cyclohexyl]phenoxy]methyl]-3-ethyloxetane

3-[[4-[1,4-bis[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]cyclohexyl]phenoxy]methyl]-3-ethyloxetane (PubChem CID 59386217) has the molecular formula C42H54O6 and a molecular weight of 654.89 g/mol. Its IUPAC name is 3-[[4-[1,4-bis[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]cyclohexyl]phenoxy]methyl]-3-ethyloxetane.

Molecular Properties

Compound Name3-[[4-[1,4-bis[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]cyclohexyl]phenoxy]methyl]-3-ethyloxetane
PubChem CID59386217
Molecular FormulaC42H54O6
Molecular Weight654.89 g/mol
Exact Mass654.39
IUPAC Name3-[[4-[1,4-bis[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]cyclohexyl]phenoxy]methyl]-3-ethyloxetane
SMILESCCC1(COc2ccc(C3CCC(c4ccc(OCC5(CC)COC5)cc4)(c4ccc(OCC5(CC)COC5)cc4)CC3)cc2)COC1
InChIInChI=1S/C42H54O6/c1-4-39(23-43-24-39)29-46-36-13-7-32(8-14-36)33-19-21-42(22-20-33,34-9-15-37(16-10-34)47-30-40(5-2)25-44-26-40)35-11-17-38(18-12-35)48-31-41(6-3)27-45-28-41/h7-18,33H,4-6,19-31H2,1-3H3
InChIKeyZBWHQKSPOFXEPV-UHFFFAOYSA-N
XLogP8.75
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.89
LogP ≤ 58.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1,4-bis[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]cyclohexyl]phenoxy]methyl]-3-ethyloxetane?
The IUPAC name of 3-[[4-[1,4-bis[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]cyclohexyl]phenoxy]methyl]-3-ethyloxetane (CID 59386217) is 3-[[4-[1,4-bis[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]cyclohexyl]phenoxy]methyl]-3-ethyloxetane.
What is the SMILES notation for 3-[[4-[1,4-bis[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]cyclohexyl]phenoxy]methyl]-3-ethyloxetane?
The canonical SMILES for 3-[[4-[1,4-bis[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]cyclohexyl]phenoxy]methyl]-3-ethyloxetane is CCC1(COc2ccc(C3CCC(c4ccc(OCC5(CC)COC5)cc4)(c4ccc(OCC5(CC)COC5)cc4)CC3)cc2)COC1.
What is the InChIKey of 3-[[4-[1,4-bis[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]cyclohexyl]phenoxy]methyl]-3-ethyloxetane?
The InChIKey is ZBWHQKSPOFXEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H54O6/c1-4-39(23-43-24-39)29-46-36-13-7-32(8-14-36)33-19-21-42(22-20-33,34-9-15-37(16-10-34)47-30-40(5-2)25-44-26-40)35-11-17-38(18-12-35)48-31-41(6-3)27-45-28-41/h7-18,33H,4-6,19-31H2,1-3H3.
What are the key properties of 3-[[4-[1,4-bis[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]cyclohexyl]phenoxy]methyl]-3-ethyloxetane?
3-[[4-[1,4-bis[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]cyclohexyl]phenoxy]methyl]-3-ethyloxetane has a molecular weight of 654.89 g/mol, XLogP of 8.75, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1,4-bis[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]cyclohexyl]phenoxy]methyl]-3-ethyloxetane is sourced from PubChem (CID 59386217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).