[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] 3,5-dibromo-4-hydroxybenzoate

C22H18Br2O4 — CID 102279505

IUPAC[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] 3,5-dibromo-4-hydroxybenzoate
SMILESCC(C)(c1ccc(O)cc1)c1ccc(OC(=O)c2cc(Br)c(O)c(Br)c2)cc1
InChIInChI=1S/C22H18Br2O4/c1-22(2,14-3-7-16(25)8-4-14)15-5-9-17(10-6-15)28-21(27)13-11-18(23)20(26)19(24)12-13/h3-12,25-26H,1-2H3
InChIKeyDEPSKRQOQDWSQZ-UHFFFAOYSA-N
MW506.19 g/mol
LogP6.17
Rot. Bonds4

About [4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] 3,5-dibromo-4-hydroxybenzoate

[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] 3,5-dibromo-4-hydroxybenzoate (PubChem CID 102279505) has the molecular formula C22H18Br2O4 and a molecular weight of 506.19 g/mol. Its IUPAC name is [4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] 3,5-dibromo-4-hydroxybenzoate.

Molecular Properties

Compound Name[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] 3,5-dibromo-4-hydroxybenzoate
PubChem CID102279505
Molecular FormulaC22H18Br2O4
Molecular Weight506.19 g/mol
Exact Mass503.96
IUPAC Name[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] 3,5-dibromo-4-hydroxybenzoate
SMILESCC(C)(c1ccc(O)cc1)c1ccc(OC(=O)c2cc(Br)c(O)c(Br)c2)cc1
InChIInChI=1S/C22H18Br2O4/c1-22(2,14-3-7-16(25)8-4-14)15-5-9-17(10-6-15)28-21(27)13-11-18(23)20(26)19(24)12-13/h3-12,25-26H,1-2H3
InChIKeyDEPSKRQOQDWSQZ-UHFFFAOYSA-N
XLogP6.17
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.19
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-[4-[1,1-bis[4-(3,5-dihydroxybenzoyl)oxyphenyl]ethyl]phenyl]propan-2-yl]phenyl] 3,5-dihydroxybenzoate
CID 67988204
[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] 2-bromo-2-methylpropanoate
CID 101191413
[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] 2-hydroxybenzoate
CID 54208254
(4-hydroxyphenyl) 3-bromo-4-methoxybenzoate
CID 122385852
[4-[2-[4-(4-bromo-3-nitrobenzoyl)oxyphenyl]propan-2-yl]phenyl] 4-bromo-3-nitrobenzoate
CID 3092103
[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] [4-(2-phenylpropan-2-yl)phenyl] carbonate
CID 58351625
bis[4-[2-(4-phenoxycarbonyloxyphenyl)propan-2-yl]phenyl] benzene-1,4-dicarboxylate
CID 102500670
[4-[2-(4-acetyloxyphenyl)propan-2-yl]phenyl] benzoate
CID 22959507
[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] 2-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]carbonyloxybenzoate
CID 89098058
4-[2-[4-(4-bromophenoxy)phenyl]propan-2-yl]phenol
CID 14710986
bis[4-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]phenyl]methanone;methane
CID 159686402
(4-tert-butylphenyl) 4-tert-butylbenzoate;ethane
CID 157202631

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] 3,5-dibromo-4-hydroxybenzoate?
The IUPAC name of [4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] 3,5-dibromo-4-hydroxybenzoate (CID 102279505) is [4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] 3,5-dibromo-4-hydroxybenzoate.
What is the SMILES notation for [4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] 3,5-dibromo-4-hydroxybenzoate?
The canonical SMILES for [4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] 3,5-dibromo-4-hydroxybenzoate is CC(C)(c1ccc(O)cc1)c1ccc(OC(=O)c2cc(Br)c(O)c(Br)c2)cc1.
What is the InChIKey of [4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] 3,5-dibromo-4-hydroxybenzoate?
The InChIKey is DEPSKRQOQDWSQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Br2O4/c1-22(2,14-3-7-16(25)8-4-14)15-5-9-17(10-6-15)28-21(27)13-11-18(23)20(26)19(24)12-13/h3-12,25-26H,1-2H3.
What are the key properties of [4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] 3,5-dibromo-4-hydroxybenzoate?
[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] 3,5-dibromo-4-hydroxybenzoate has a molecular weight of 506.19 g/mol, XLogP of 6.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] 3,5-dibromo-4-hydroxybenzoate is sourced from PubChem (CID 102279505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).