3-[2-bromo-4-[2-[3-bromo-4-(3-hydroxycyclohexyl)oxyphenyl]propan-2-yl]phenoxy]cyclohexan-1-ol

C27H34Br2O4 — CID 176584512

IUPAC3-[2-bromo-4-[2-[3-bromo-4-(3-hydroxycyclohexyl)oxyphenyl]propan-2-yl]phenoxy]cyclohexan-1-ol
SMILESCC(C)(c1ccc(OC2CCCC(O)C2)c(Br)c1)c1ccc(OC2CCCC(O)C2)c(Br)c1
InChIInChI=1S/C27H34Br2O4/c1-27(2,17-9-11-25(23(28)13-17)32-21-7-3-5-19(30)15-21)18-10-12-26(24(29)14-18)33-22-8-4-6-20(31)16-22/h9-14,19-22,30-31H,3-8,15-16H2,1-2H3
InChIKeyXSJYGTWUVISFQV-UHFFFAOYSA-N
MW582.37 g/mol
LogP6.90
Rot. Bonds6

About 3-[2-bromo-4-[2-[3-bromo-4-(3-hydroxycyclohexyl)oxyphenyl]propan-2-yl]phenoxy]cyclohexan-1-ol

3-[2-bromo-4-[2-[3-bromo-4-(3-hydroxycyclohexyl)oxyphenyl]propan-2-yl]phenoxy]cyclohexan-1-ol (PubChem CID 176584512) has the molecular formula C27H34Br2O4 and a molecular weight of 582.37 g/mol. Its IUPAC name is 3-[2-bromo-4-[2-[3-bromo-4-(3-hydroxycyclohexyl)oxyphenyl]propan-2-yl]phenoxy]cyclohexan-1-ol.

Molecular Properties

Compound Name3-[2-bromo-4-[2-[3-bromo-4-(3-hydroxycyclohexyl)oxyphenyl]propan-2-yl]phenoxy]cyclohexan-1-ol
PubChem CID176584512
Molecular FormulaC27H34Br2O4
Molecular Weight582.37 g/mol
Exact Mass580.08
IUPAC Name3-[2-bromo-4-[2-[3-bromo-4-(3-hydroxycyclohexyl)oxyphenyl]propan-2-yl]phenoxy]cyclohexan-1-ol
SMILESCC(C)(c1ccc(OC2CCCC(O)C2)c(Br)c1)c1ccc(OC2CCCC(O)C2)c(Br)c1
InChIInChI=1S/C27H34Br2O4/c1-27(2,17-9-11-25(23(28)13-17)32-21-7-3-5-19(30)15-21)18-10-12-26(24(29)14-18)33-22-8-4-6-20(31)16-22/h9-14,19-22,30-31H,3-8,15-16H2,1-2H3
InChIKeyXSJYGTWUVISFQV-UHFFFAOYSA-N
XLogP6.90
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.37
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-bromo-4-[2-[3-bromo-4-(3-hydroxycyclohexyl)oxyphenyl]propan-2-yl]phenoxy]cyclohexan-1-ol?
The IUPAC name of 3-[2-bromo-4-[2-[3-bromo-4-(3-hydroxycyclohexyl)oxyphenyl]propan-2-yl]phenoxy]cyclohexan-1-ol (CID 176584512) is 3-[2-bromo-4-[2-[3-bromo-4-(3-hydroxycyclohexyl)oxyphenyl]propan-2-yl]phenoxy]cyclohexan-1-ol.
What is the SMILES notation for 3-[2-bromo-4-[2-[3-bromo-4-(3-hydroxycyclohexyl)oxyphenyl]propan-2-yl]phenoxy]cyclohexan-1-ol?
The canonical SMILES for 3-[2-bromo-4-[2-[3-bromo-4-(3-hydroxycyclohexyl)oxyphenyl]propan-2-yl]phenoxy]cyclohexan-1-ol is CC(C)(c1ccc(OC2CCCC(O)C2)c(Br)c1)c1ccc(OC2CCCC(O)C2)c(Br)c1.
What is the InChIKey of 3-[2-bromo-4-[2-[3-bromo-4-(3-hydroxycyclohexyl)oxyphenyl]propan-2-yl]phenoxy]cyclohexan-1-ol?
The InChIKey is XSJYGTWUVISFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34Br2O4/c1-27(2,17-9-11-25(23(28)13-17)32-21-7-3-5-19(30)15-21)18-10-12-26(24(29)14-18)33-22-8-4-6-20(31)16-22/h9-14,19-22,30-31H,3-8,15-16H2,1-2H3.
What are the key properties of 3-[2-bromo-4-[2-[3-bromo-4-(3-hydroxycyclohexyl)oxyphenyl]propan-2-yl]phenoxy]cyclohexan-1-ol?
3-[2-bromo-4-[2-[3-bromo-4-(3-hydroxycyclohexyl)oxyphenyl]propan-2-yl]phenoxy]cyclohexan-1-ol has a molecular weight of 582.37 g/mol, XLogP of 6.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-bromo-4-[2-[3-bromo-4-(3-hydroxycyclohexyl)oxyphenyl]propan-2-yl]phenoxy]cyclohexan-1-ol is sourced from PubChem (CID 176584512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).