2-[4-bromo-3-[(4-methoxyphenyl)methyl]phenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol

C20H22BrFO5 — CID 58178557

IUPAC2-[4-bromo-3-[(4-methoxyphenyl)methyl]phenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol
SMILESCOc1ccc(Cc2cc(C3OC(CO)C(F)C(O)C3O)ccc2Br)cc1
InChIInChI=1S/C20H22BrFO5/c1-26-14-5-2-11(3-6-14)8-13-9-12(4-7-15(13)21)20-19(25)18(24)17(22)16(10-23)27-20/h2-7,9,16-20,23-25H,8,10H2,1H3
InChIKeyJJMPYPAFDSWRHN-UHFFFAOYSA-N
MW441.29 g/mol
LogP2.54
Rot. Bonds5

About 2-[4-bromo-3-[(4-methoxyphenyl)methyl]phenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol

2-[4-bromo-3-[(4-methoxyphenyl)methyl]phenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol (PubChem CID 58178557) has the molecular formula C20H22BrFO5 and a molecular weight of 441.29 g/mol. Its IUPAC name is 2-[4-bromo-3-[(4-methoxyphenyl)methyl]phenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol.

Molecular Properties

Compound Name2-[4-bromo-3-[(4-methoxyphenyl)methyl]phenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol
PubChem CID58178557
Molecular FormulaC20H22BrFO5
Molecular Weight441.29 g/mol
Exact Mass440.06
IUPAC Name2-[4-bromo-3-[(4-methoxyphenyl)methyl]phenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol
SMILESCOc1ccc(Cc2cc(C3OC(CO)C(F)C(O)C3O)ccc2Br)cc1
InChIInChI=1S/C20H22BrFO5/c1-26-14-5-2-11(3-6-14)8-13-9-12(4-7-15(13)21)20-19(25)18(24)17(22)16(10-23)27-20/h2-7,9,16-20,23-25H,8,10H2,1H3
InChIKeyJJMPYPAFDSWRHN-UHFFFAOYSA-N
XLogP2.54
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.29
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-3-[(4-methoxyphenyl)methyl]phenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol?
The IUPAC name of 2-[4-bromo-3-[(4-methoxyphenyl)methyl]phenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol (CID 58178557) is 2-[4-bromo-3-[(4-methoxyphenyl)methyl]phenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol.
What is the SMILES notation for 2-[4-bromo-3-[(4-methoxyphenyl)methyl]phenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol?
The canonical SMILES for 2-[4-bromo-3-[(4-methoxyphenyl)methyl]phenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol is COc1ccc(Cc2cc(C3OC(CO)C(F)C(O)C3O)ccc2Br)cc1.
What is the InChIKey of 2-[4-bromo-3-[(4-methoxyphenyl)methyl]phenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol?
The InChIKey is JJMPYPAFDSWRHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrFO5/c1-26-14-5-2-11(3-6-14)8-13-9-12(4-7-15(13)21)20-19(25)18(24)17(22)16(10-23)27-20/h2-7,9,16-20,23-25H,8,10H2,1H3.
What are the key properties of 2-[4-bromo-3-[(4-methoxyphenyl)methyl]phenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol?
2-[4-bromo-3-[(4-methoxyphenyl)methyl]phenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol has a molecular weight of 441.29 g/mol, XLogP of 2.54, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-3-[(4-methoxyphenyl)methyl]phenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol is sourced from PubChem (CID 58178557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).