3-bromo-4-[4-(2-bromo-4-hydroxyphenyl)hexan-3-yl]phenol

C18H20Br2O2 — CID 13147134

IUPAC3-bromo-4-[4-(2-bromo-4-hydroxyphenyl)hexan-3-yl]phenol
SMILESCCC(c1ccc(O)cc1Br)C(CC)c1ccc(O)cc1Br
InChIInChI=1S/C18H20Br2O2/c1-3-13(15-7-5-11(21)9-17(15)19)14(4-2)16-8-6-12(22)10-18(16)20/h5-10,13-14,21-22H,3-4H2,1-2H3
InChIKeyBWPZNGUCESKSRI-UHFFFAOYSA-N
MW428.16 g/mol
LogP6.31
Rot. Bonds5

About 3-bromo-4-[4-(2-bromo-4-hydroxyphenyl)hexan-3-yl]phenol

3-bromo-4-[4-(2-bromo-4-hydroxyphenyl)hexan-3-yl]phenol (PubChem CID 13147134) has the molecular formula C18H20Br2O2 and a molecular weight of 428.16 g/mol. Its IUPAC name is 3-bromo-4-[4-(2-bromo-4-hydroxyphenyl)hexan-3-yl]phenol.

Molecular Properties

Compound Name3-bromo-4-[4-(2-bromo-4-hydroxyphenyl)hexan-3-yl]phenol
PubChem CID13147134
Molecular FormulaC18H20Br2O2
Molecular Weight428.16 g/mol
Exact Mass425.98
IUPAC Name3-bromo-4-[4-(2-bromo-4-hydroxyphenyl)hexan-3-yl]phenol
SMILESCCC(c1ccc(O)cc1Br)C(CC)c1ccc(O)cc1Br
InChIInChI=1S/C18H20Br2O2/c1-3-13(15-7-5-11(21)9-17(15)19)14(4-2)16-8-6-12(22)10-18(16)20/h5-10,13-14,21-22H,3-4H2,1-2H3
InChIKeyBWPZNGUCESKSRI-UHFFFAOYSA-N
XLogP6.31
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.16
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 192197
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2,6-Dibromo-4-phenylphenol
CID 243556
2-Bromo-4-phenylphenol
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Dihydrodiethylstilbestrol
CID 3606
4-Bromo-4'-hydroxybiphenyl
CID 95093
Benzestrol
CID 6827
Isobutesrol
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3-Bromo-4-phenylphenol
CID 66691
4,4-Butane-2,3-diyldiphenol, 8
CID 13583299
4,4'-(Propane-1,2-diyl)diphenol
CID 62082

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[4-(2-bromo-4-hydroxyphenyl)hexan-3-yl]phenol?
The IUPAC name of 3-bromo-4-[4-(2-bromo-4-hydroxyphenyl)hexan-3-yl]phenol (CID 13147134) is 3-bromo-4-[4-(2-bromo-4-hydroxyphenyl)hexan-3-yl]phenol.
What is the SMILES notation for 3-bromo-4-[4-(2-bromo-4-hydroxyphenyl)hexan-3-yl]phenol?
The canonical SMILES for 3-bromo-4-[4-(2-bromo-4-hydroxyphenyl)hexan-3-yl]phenol is CCC(c1ccc(O)cc1Br)C(CC)c1ccc(O)cc1Br.
What is the InChIKey of 3-bromo-4-[4-(2-bromo-4-hydroxyphenyl)hexan-3-yl]phenol?
The InChIKey is BWPZNGUCESKSRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Br2O2/c1-3-13(15-7-5-11(21)9-17(15)19)14(4-2)16-8-6-12(22)10-18(16)20/h5-10,13-14,21-22H,3-4H2,1-2H3.
What are the key properties of 3-bromo-4-[4-(2-bromo-4-hydroxyphenyl)hexan-3-yl]phenol?
3-bromo-4-[4-(2-bromo-4-hydroxyphenyl)hexan-3-yl]phenol has a molecular weight of 428.16 g/mol, XLogP of 6.31, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[4-(2-bromo-4-hydroxyphenyl)hexan-3-yl]phenol is sourced from PubChem (CID 13147134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).