4-[3-[(4-bromo-2-phenylmethoxyphenoxy)methyl]phenyl]-4-methoxyoxane

C26H27BrO4 — CID 53322897

IUPAC4-[3-[(4-bromo-2-phenylmethoxyphenoxy)methyl]phenyl]-4-methoxyoxane
SMILESCOC1(c2cccc(COc3ccc(Br)cc3OCc3ccccc3)c2)CCOCC1
InChIInChI=1S/C26H27BrO4/c1-28-26(12-14-29-15-13-26)22-9-5-8-21(16-22)19-30-24-11-10-23(27)17-25(24)31-18-20-6-3-2-4-7-20/h2-11,16-17H,12-15,18-19H2,1H3
InChIKeyZNOFUECSUAGUDH-UHFFFAOYSA-N
MW483.40 g/mol
LogP6.26
Rot. Bonds8

About 4-[3-[(4-bromo-2-phenylmethoxyphenoxy)methyl]phenyl]-4-methoxyoxane

4-[3-[(4-bromo-2-phenylmethoxyphenoxy)methyl]phenyl]-4-methoxyoxane (PubChem CID 53322897) has the molecular formula C26H27BrO4 and a molecular weight of 483.40 g/mol. Its IUPAC name is 4-[3-[(4-bromo-2-phenylmethoxyphenoxy)methyl]phenyl]-4-methoxyoxane.

Molecular Properties

Compound Name4-[3-[(4-bromo-2-phenylmethoxyphenoxy)methyl]phenyl]-4-methoxyoxane
PubChem CID53322897
Molecular FormulaC26H27BrO4
Molecular Weight483.40 g/mol
Exact Mass482.11
IUPAC Name4-[3-[(4-bromo-2-phenylmethoxyphenoxy)methyl]phenyl]-4-methoxyoxane
SMILESCOC1(c2cccc(COc3ccc(Br)cc3OCc3ccccc3)c2)CCOCC1
InChIInChI=1S/C26H27BrO4/c1-28-26(12-14-29-15-13-26)22-9-5-8-21(16-22)19-30-24-11-10-23(27)17-25(24)31-18-20-6-3-2-4-7-20/h2-11,16-17H,12-15,18-19H2,1H3
InChIKeyZNOFUECSUAGUDH-UHFFFAOYSA-N
XLogP6.26
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.40
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-bromo-2-phenylmethoxyphenoxy)methyl]phenyl]-4-methoxyoxane?
The IUPAC name of 4-[3-[(4-bromo-2-phenylmethoxyphenoxy)methyl]phenyl]-4-methoxyoxane (CID 53322897) is 4-[3-[(4-bromo-2-phenylmethoxyphenoxy)methyl]phenyl]-4-methoxyoxane.
What is the SMILES notation for 4-[3-[(4-bromo-2-phenylmethoxyphenoxy)methyl]phenyl]-4-methoxyoxane?
The canonical SMILES for 4-[3-[(4-bromo-2-phenylmethoxyphenoxy)methyl]phenyl]-4-methoxyoxane is COC1(c2cccc(COc3ccc(Br)cc3OCc3ccccc3)c2)CCOCC1.
What is the InChIKey of 4-[3-[(4-bromo-2-phenylmethoxyphenoxy)methyl]phenyl]-4-methoxyoxane?
The InChIKey is ZNOFUECSUAGUDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrO4/c1-28-26(12-14-29-15-13-26)22-9-5-8-21(16-22)19-30-24-11-10-23(27)17-25(24)31-18-20-6-3-2-4-7-20/h2-11,16-17H,12-15,18-19H2,1H3.
What are the key properties of 4-[3-[(4-bromo-2-phenylmethoxyphenoxy)methyl]phenyl]-4-methoxyoxane?
4-[3-[(4-bromo-2-phenylmethoxyphenoxy)methyl]phenyl]-4-methoxyoxane has a molecular weight of 483.40 g/mol, XLogP of 6.26, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4-bromo-2-phenylmethoxyphenoxy)methyl]phenyl]-4-methoxyoxane is sourced from PubChem (CID 53322897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).