2,3-dibromo-4-[3-(2,3-dibromo-4-hydroxyphenyl)-5-methyloxolan-3-yl]phenol

C17H14Br4O3 — CID 70426137

IUPAC2,3-dibromo-4-[3-(2,3-dibromo-4-hydroxyphenyl)-5-methyloxolan-3-yl]phenol
SMILESCC1CC(c2ccc(O)c(Br)c2Br)(c2ccc(O)c(Br)c2Br)CO1
InChIInChI=1S/C17H14Br4O3/c1-8-6-17(7-24-8,9-2-4-11(22)15(20)13(9)18)10-3-5-12(23)16(21)14(10)19/h2-5,8,22-23H,6-7H2,1H3
InChIKeyRELRNFOCIWSRKY-UHFFFAOYSA-N
MW585.91 g/mol
LogP6.24
Rot. Bonds2

About 2,3-dibromo-4-[3-(2,3-dibromo-4-hydroxyphenyl)-5-methyloxolan-3-yl]phenol

2,3-dibromo-4-[3-(2,3-dibromo-4-hydroxyphenyl)-5-methyloxolan-3-yl]phenol (PubChem CID 70426137) has the molecular formula C17H14Br4O3 and a molecular weight of 585.91 g/mol. Its IUPAC name is 2,3-dibromo-4-[3-(2,3-dibromo-4-hydroxyphenyl)-5-methyloxolan-3-yl]phenol.

Molecular Properties

Compound Name2,3-dibromo-4-[3-(2,3-dibromo-4-hydroxyphenyl)-5-methyloxolan-3-yl]phenol
PubChem CID70426137
Molecular FormulaC17H14Br4O3
Molecular Weight585.91 g/mol
Exact Mass581.77
IUPAC Name2,3-dibromo-4-[3-(2,3-dibromo-4-hydroxyphenyl)-5-methyloxolan-3-yl]phenol
SMILESCC1CC(c2ccc(O)c(Br)c2Br)(c2ccc(O)c(Br)c2Br)CO1
InChIInChI=1S/C17H14Br4O3/c1-8-6-17(7-24-8,9-2-4-11(22)15(20)13(9)18)10-3-5-12(23)16(21)14(10)19/h2-5,8,22-23H,6-7H2,1H3
InChIKeyRELRNFOCIWSRKY-UHFFFAOYSA-N
XLogP6.24
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.91
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3-dibromo-4-[3-(2,3-dibromo-4-hydroxyphenyl)-5-methyloxolan-3-yl]phenol?
The IUPAC name of 2,3-dibromo-4-[3-(2,3-dibromo-4-hydroxyphenyl)-5-methyloxolan-3-yl]phenol (CID 70426137) is 2,3-dibromo-4-[3-(2,3-dibromo-4-hydroxyphenyl)-5-methyloxolan-3-yl]phenol.
What is the SMILES notation for 2,3-dibromo-4-[3-(2,3-dibromo-4-hydroxyphenyl)-5-methyloxolan-3-yl]phenol?
The canonical SMILES for 2,3-dibromo-4-[3-(2,3-dibromo-4-hydroxyphenyl)-5-methyloxolan-3-yl]phenol is CC1CC(c2ccc(O)c(Br)c2Br)(c2ccc(O)c(Br)c2Br)CO1.
What is the InChIKey of 2,3-dibromo-4-[3-(2,3-dibromo-4-hydroxyphenyl)-5-methyloxolan-3-yl]phenol?
The InChIKey is RELRNFOCIWSRKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Br4O3/c1-8-6-17(7-24-8,9-2-4-11(22)15(20)13(9)18)10-3-5-12(23)16(21)14(10)19/h2-5,8,22-23H,6-7H2,1H3.
What are the key properties of 2,3-dibromo-4-[3-(2,3-dibromo-4-hydroxyphenyl)-5-methyloxolan-3-yl]phenol?
2,3-dibromo-4-[3-(2,3-dibromo-4-hydroxyphenyl)-5-methyloxolan-3-yl]phenol has a molecular weight of 585.91 g/mol, XLogP of 6.24, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibromo-4-[3-(2,3-dibromo-4-hydroxyphenyl)-5-methyloxolan-3-yl]phenol is sourced from PubChem (CID 70426137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).