2-bromo-4-[1-(3-bromo-4-hydroxyphenyl)-4-propan-2-ylcyclohexyl]phenol

C21H24Br2O2 — CID 139703482

IUPAC2-bromo-4-[1-(3-bromo-4-hydroxyphenyl)-4-propan-2-ylcyclohexyl]phenol
SMILESCC(C)C1CCC(c2ccc(O)c(Br)c2)(c2ccc(O)c(Br)c2)CC1
InChIInChI=1S/C21H24Br2O2/c1-13(2)14-7-9-21(10-8-14,15-3-5-19(24)17(22)11-15)16-4-6-20(25)18(23)12-16/h3-6,11-14,24-25H,7-10H2,1-2H3
InChIKeyIDHQLIQRCQHDJP-UHFFFAOYSA-N
MW468.23 g/mol
LogP6.76
Rot. Bonds3

About 2-bromo-4-[1-(3-bromo-4-hydroxyphenyl)-4-propan-2-ylcyclohexyl]phenol

2-bromo-4-[1-(3-bromo-4-hydroxyphenyl)-4-propan-2-ylcyclohexyl]phenol (PubChem CID 139703482) has the molecular formula C21H24Br2O2 and a molecular weight of 468.23 g/mol. Its IUPAC name is 2-bromo-4-[1-(3-bromo-4-hydroxyphenyl)-4-propan-2-ylcyclohexyl]phenol.

Molecular Properties

Compound Name2-bromo-4-[1-(3-bromo-4-hydroxyphenyl)-4-propan-2-ylcyclohexyl]phenol
PubChem CID139703482
Molecular FormulaC21H24Br2O2
Molecular Weight468.23 g/mol
Exact Mass466.01
IUPAC Name2-bromo-4-[1-(3-bromo-4-hydroxyphenyl)-4-propan-2-ylcyclohexyl]phenol
SMILESCC(C)C1CCC(c2ccc(O)c(Br)c2)(c2ccc(O)c(Br)c2)CC1
InChIInChI=1S/C21H24Br2O2/c1-13(2)14-7-9-21(10-8-14,15-3-5-19(24)17(22)11-15)16-4-6-20(25)18(23)12-16/h3-6,11-14,24-25H,7-10H2,1-2H3
InChIKeyIDHQLIQRCQHDJP-UHFFFAOYSA-N
XLogP6.76
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.23
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[1-(3-bromo-4-hydroxyphenyl)-4-propan-2-ylcyclohexyl]phenol?
The IUPAC name of 2-bromo-4-[1-(3-bromo-4-hydroxyphenyl)-4-propan-2-ylcyclohexyl]phenol (CID 139703482) is 2-bromo-4-[1-(3-bromo-4-hydroxyphenyl)-4-propan-2-ylcyclohexyl]phenol.
What is the SMILES notation for 2-bromo-4-[1-(3-bromo-4-hydroxyphenyl)-4-propan-2-ylcyclohexyl]phenol?
The canonical SMILES for 2-bromo-4-[1-(3-bromo-4-hydroxyphenyl)-4-propan-2-ylcyclohexyl]phenol is CC(C)C1CCC(c2ccc(O)c(Br)c2)(c2ccc(O)c(Br)c2)CC1.
What is the InChIKey of 2-bromo-4-[1-(3-bromo-4-hydroxyphenyl)-4-propan-2-ylcyclohexyl]phenol?
The InChIKey is IDHQLIQRCQHDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Br2O2/c1-13(2)14-7-9-21(10-8-14,15-3-5-19(24)17(22)11-15)16-4-6-20(25)18(23)12-16/h3-6,11-14,24-25H,7-10H2,1-2H3.
What are the key properties of 2-bromo-4-[1-(3-bromo-4-hydroxyphenyl)-4-propan-2-ylcyclohexyl]phenol?
2-bromo-4-[1-(3-bromo-4-hydroxyphenyl)-4-propan-2-ylcyclohexyl]phenol has a molecular weight of 468.23 g/mol, XLogP of 6.76, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[1-(3-bromo-4-hydroxyphenyl)-4-propan-2-ylcyclohexyl]phenol is sourced from PubChem (CID 139703482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).