4-(2-bromopropyl)-2-[3-(2-bromopropyl)-4-hydroxyphenyl]phenol

C18H20Br2O2 — CID 54592208

IUPAC4-(2-bromopropyl)-2-[3-(2-bromopropyl)-4-hydroxyphenyl]phenol
SMILESCC(Br)Cc1ccc(O)c(-c2ccc(O)c(CC(C)Br)c2)c1
InChIInChI=1S/C18H20Br2O2/c1-11(19)7-13-3-5-18(22)16(9-13)14-4-6-17(21)15(10-14)8-12(2)20/h3-6,9-12,21-22H,7-8H2,1-2H3
InChIKeyKLQUPRQOUGLXHB-UHFFFAOYSA-N
MW428.16 g/mol
LogP5.42
Rot. Bonds5

About 4-(2-bromopropyl)-2-[3-(2-bromopropyl)-4-hydroxyphenyl]phenol

4-(2-bromopropyl)-2-[3-(2-bromopropyl)-4-hydroxyphenyl]phenol (PubChem CID 54592208) has the molecular formula C18H20Br2O2 and a molecular weight of 428.16 g/mol. Its IUPAC name is 4-(2-bromopropyl)-2-[3-(2-bromopropyl)-4-hydroxyphenyl]phenol.

Molecular Properties

Compound Name4-(2-bromopropyl)-2-[3-(2-bromopropyl)-4-hydroxyphenyl]phenol
PubChem CID54592208
Molecular FormulaC18H20Br2O2
Molecular Weight428.16 g/mol
Exact Mass425.98
IUPAC Name4-(2-bromopropyl)-2-[3-(2-bromopropyl)-4-hydroxyphenyl]phenol
SMILESCC(Br)Cc1ccc(O)c(-c2ccc(O)c(CC(C)Br)c2)c1
InChIInChI=1S/C18H20Br2O2/c1-11(19)7-13-3-5-18(22)16(9-13)14-4-6-17(21)15(10-14)8-12(2)20/h3-6,9-12,21-22H,7-8H2,1-2H3
InChIKeyKLQUPRQOUGLXHB-UHFFFAOYSA-N
XLogP5.42
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 ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

Diethylstilbestrol
CID 448537
Bisphenol A
CID 6623
Dienestrol
CID 667476
Magnolol
CID 72300
Hexestrol
CID 192197
2,4-Di-tert-butylphenol
CID 7311
4,4'-Dihydroxybiphenyl
CID 7112
Bisphenol B
CID 66166
2,2'-Methylenebis(4-ethyl-6-tert-butylphenol)
CID 6928
2,2'-Methylenebis(4-methyl-6-tert-butylphenol)
CID 8398
Honokiol
CID 72303
Bisphenol C
CID 6620

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromopropyl)-2-[3-(2-bromopropyl)-4-hydroxyphenyl]phenol?
The IUPAC name of 4-(2-bromopropyl)-2-[3-(2-bromopropyl)-4-hydroxyphenyl]phenol (CID 54592208) is 4-(2-bromopropyl)-2-[3-(2-bromopropyl)-4-hydroxyphenyl]phenol.
What is the SMILES notation for 4-(2-bromopropyl)-2-[3-(2-bromopropyl)-4-hydroxyphenyl]phenol?
The canonical SMILES for 4-(2-bromopropyl)-2-[3-(2-bromopropyl)-4-hydroxyphenyl]phenol is CC(Br)Cc1ccc(O)c(-c2ccc(O)c(CC(C)Br)c2)c1.
What is the InChIKey of 4-(2-bromopropyl)-2-[3-(2-bromopropyl)-4-hydroxyphenyl]phenol?
The InChIKey is KLQUPRQOUGLXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Br2O2/c1-11(19)7-13-3-5-18(22)16(9-13)14-4-6-17(21)15(10-14)8-12(2)20/h3-6,9-12,21-22H,7-8H2,1-2H3.
What are the key properties of 4-(2-bromopropyl)-2-[3-(2-bromopropyl)-4-hydroxyphenyl]phenol?
4-(2-bromopropyl)-2-[3-(2-bromopropyl)-4-hydroxyphenyl]phenol has a molecular weight of 428.16 g/mol, XLogP of 5.42, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromopropyl)-2-[3-(2-bromopropyl)-4-hydroxyphenyl]phenol is sourced from PubChem (CID 54592208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).