[3-bromo-4-[(4-methoxyphenyl)methyl]-5-(oxan-2-yloxy)phenyl]methyl acetate

C22H25BrO5 — CID 68985770

IUPAC[3-bromo-4-[(4-methoxyphenyl)methyl]-5-(oxan-2-yloxy)phenyl]methyl acetate
SMILESCOc1ccc(Cc2c(Br)cc(COC(C)=O)cc2OC2CCCCO2)cc1
InChIInChI=1S/C22H25BrO5/c1-15(24)27-14-17-12-20(23)19(11-16-6-8-18(25-2)9-7-16)21(13-17)28-22-5-3-4-10-26-22/h6-9,12-13,22H,3-5,10-11,14H2,1-2H3
InChIKeySXCGZKOVBVWQAM-UHFFFAOYSA-N
MW449.34 g/mol
LogP5.02
Rot. Bonds7

About [3-bromo-4-[(4-methoxyphenyl)methyl]-5-(oxan-2-yloxy)phenyl]methyl acetate

[3-bromo-4-[(4-methoxyphenyl)methyl]-5-(oxan-2-yloxy)phenyl]methyl acetate (PubChem CID 68985770) has the molecular formula C22H25BrO5 and a molecular weight of 449.34 g/mol. Its IUPAC name is [3-bromo-4-[(4-methoxyphenyl)methyl]-5-(oxan-2-yloxy)phenyl]methyl acetate.

Molecular Properties

Compound Name[3-bromo-4-[(4-methoxyphenyl)methyl]-5-(oxan-2-yloxy)phenyl]methyl acetate
PubChem CID68985770
Molecular FormulaC22H25BrO5
Molecular Weight449.34 g/mol
Exact Mass448.09
IUPAC Name[3-bromo-4-[(4-methoxyphenyl)methyl]-5-(oxan-2-yloxy)phenyl]methyl acetate
SMILESCOc1ccc(Cc2c(Br)cc(COC(C)=O)cc2OC2CCCCO2)cc1
InChIInChI=1S/C22H25BrO5/c1-15(24)27-14-17-12-20(23)19(11-16-6-8-18(25-2)9-7-16)21(13-17)28-22-5-3-4-10-26-22/h6-9,12-13,22H,3-5,10-11,14H2,1-2H3
InChIKeySXCGZKOVBVWQAM-UHFFFAOYSA-N
XLogP5.02
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.34
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-methoxyphenyl)-N-[(2R)-oxan-2-yl]oxyacetamide
CID 94817277
(2S)-2-(2,6-dibromo-4-methoxyphenoxy)oxane
CID 125483390
2-methoxy-5-(oxan-2-yloxy)phenol
CID 163802207
2-(4-methoxyphenoxy)oxolane
CID 135060561
2-[(4-methoxyphenyl)methoxy]oxolane
CID 10899818
[4-(oxan-2-yloxy)phenyl]methyl prop-2-enoate
CID 19421220
[4-[(4-cyclopropyloxyphenyl)methyl]-3-hydroxy-5-methylphenyl]methyl acetate
CID 68986403
1-[3,4-bis(oxan-2-yloxy)phenyl]ethanone
CID 121005777
2-[(3,5-dimethoxyphenyl)methoxy]oxane
CID 173090369
methyl 2-methoxy-5-[[4-(oxan-2-yloxy)phenyl]methylselanylmethyl]benzoate
CID 58884248
[4-[(4-cyclopropyloxyphenyl)methyl]-3-fluoro-5-hydroxyphenyl]methyl acetate
CID 68988840
2-[4-[(4-bromo-2,6-dichlorophenyl)methyl]-2-propan-2-ylphenoxy]oxane
CID 162522351

Frequently Asked Questions

What is the IUPAC name of [3-bromo-4-[(4-methoxyphenyl)methyl]-5-(oxan-2-yloxy)phenyl]methyl acetate?
The IUPAC name of [3-bromo-4-[(4-methoxyphenyl)methyl]-5-(oxan-2-yloxy)phenyl]methyl acetate (CID 68985770) is [3-bromo-4-[(4-methoxyphenyl)methyl]-5-(oxan-2-yloxy)phenyl]methyl acetate.
What is the SMILES notation for [3-bromo-4-[(4-methoxyphenyl)methyl]-5-(oxan-2-yloxy)phenyl]methyl acetate?
The canonical SMILES for [3-bromo-4-[(4-methoxyphenyl)methyl]-5-(oxan-2-yloxy)phenyl]methyl acetate is COc1ccc(Cc2c(Br)cc(COC(C)=O)cc2OC2CCCCO2)cc1.
What is the InChIKey of [3-bromo-4-[(4-methoxyphenyl)methyl]-5-(oxan-2-yloxy)phenyl]methyl acetate?
The InChIKey is SXCGZKOVBVWQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrO5/c1-15(24)27-14-17-12-20(23)19(11-16-6-8-18(25-2)9-7-16)21(13-17)28-22-5-3-4-10-26-22/h6-9,12-13,22H,3-5,10-11,14H2,1-2H3.
What are the key properties of [3-bromo-4-[(4-methoxyphenyl)methyl]-5-(oxan-2-yloxy)phenyl]methyl acetate?
[3-bromo-4-[(4-methoxyphenyl)methyl]-5-(oxan-2-yloxy)phenyl]methyl acetate has a molecular weight of 449.34 g/mol, XLogP of 5.02, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-4-[(4-methoxyphenyl)methyl]-5-(oxan-2-yloxy)phenyl]methyl acetate is sourced from PubChem (CID 68985770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).