[2,6-dibromo-4-[2-(3,5-dibromo-4-methoxyphenyl)propan-2-yl]phenyl] benzoate

C23H18Br4O3 — CID 58805686

IUPAC[2,6-dibromo-4-[2-(3,5-dibromo-4-methoxyphenyl)propan-2-yl]phenyl] benzoate
SMILESCOc1c(Br)cc(C(C)(C)c2cc(Br)c(OC(=O)c3ccccc3)c(Br)c2)cc1Br
InChIInChI=1S/C23H18Br4O3/c1-23(2,14-9-16(24)20(29-3)17(25)10-14)15-11-18(26)21(19(27)12-15)30-22(28)13-7-5-4-6-8-13/h4-12H,1-3H3
InChIKeyIMEPUQBPJLFRJK-UHFFFAOYSA-N
MW662.01 g/mol
LogP8.29
Rot. Bonds5

About [2,6-dibromo-4-[2-(3,5-dibromo-4-methoxyphenyl)propan-2-yl]phenyl] benzoate

[2,6-dibromo-4-[2-(3,5-dibromo-4-methoxyphenyl)propan-2-yl]phenyl] benzoate (PubChem CID 58805686) has the molecular formula C23H18Br4O3 and a molecular weight of 662.01 g/mol. Its IUPAC name is [2,6-dibromo-4-[2-(3,5-dibromo-4-methoxyphenyl)propan-2-yl]phenyl] benzoate.

Molecular Properties

Compound Name[2,6-dibromo-4-[2-(3,5-dibromo-4-methoxyphenyl)propan-2-yl]phenyl] benzoate
PubChem CID58805686
Molecular FormulaC23H18Br4O3
Molecular Weight662.01 g/mol
Exact Mass657.80
IUPAC Name[2,6-dibromo-4-[2-(3,5-dibromo-4-methoxyphenyl)propan-2-yl]phenyl] benzoate
SMILESCOc1c(Br)cc(C(C)(C)c2cc(Br)c(OC(=O)c3ccccc3)c(Br)c2)cc1Br
InChIInChI=1S/C23H18Br4O3/c1-23(2,14-9-16(24)20(29-3)17(25)10-14)15-11-18(26)21(19(27)12-15)30-22(28)13-7-5-4-6-8-13/h4-12H,1-3H3
InChIKeyIMEPUQBPJLFRJK-UHFFFAOYSA-N
XLogP8.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.01
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2,6-dibromo-4-[2-[3,5-dibromo-4-(4-fluorobenzoyl)oxyphenyl]propan-2-yl]phenyl] 4-fluorobenzoate
CID 3340927
(2,4,6-tribromophenyl) benzoate
CID 13070430
[2,6-dibromo-4-[2-(3,5-dibromo-4-phenoxycarbonyloxyphenyl)propan-2-yl]phenyl] phenyl carbonate
CID 58932015
[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-iodobenzoyl)oxyphenyl]propan-2-yl]phenyl] 2-iodobenzoate
CID 3341576
[2,6-dibromo-4-[2-(3,5-dibromo-4-phenoxycarbonyloxyphenyl)propan-2-yl]phenyl] phenyl carbonate;methane
CID 160720421
[2,6-dibromo-4-[2-[3,5-dibromo-4-[4-(2,5-dioxopyrrol-1-yl)benzoyl]oxyphenyl]propan-2-yl]phenyl] 4-(2,5-dioxopyrrol-1-yl)benzoate
CID 101411593
(2,6-dibromo-4-propan-2-ylphenyl) benzoate
CID 166101153
[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-phenylacetyl)oxyphenyl]propan-2-yl]phenyl] 2-phenylacetate
CID 3342522
[2,6-ditert-butyl-4-(3,5-ditert-butyl-4-methoxyphenyl)phenyl] benzoate
CID 58805696
[2,6-dibromo-4-[2-[3,5-dibromo-4-(3-phenylpropanoyloxy)phenyl]propan-2-yl]phenyl] 3-phenylpropanoate
CID 3341578
[4-[(4-methoxy-3,5-dimethylphenyl)methyl]-2,6-dimethylphenyl] benzoate
CID 23593069
(2-bromo-4,6-dichlorophenyl) benzoate
CID 23010908

Frequently Asked Questions

What is the IUPAC name of [2,6-dibromo-4-[2-(3,5-dibromo-4-methoxyphenyl)propan-2-yl]phenyl] benzoate?
The IUPAC name of [2,6-dibromo-4-[2-(3,5-dibromo-4-methoxyphenyl)propan-2-yl]phenyl] benzoate (CID 58805686) is [2,6-dibromo-4-[2-(3,5-dibromo-4-methoxyphenyl)propan-2-yl]phenyl] benzoate.
What is the SMILES notation for [2,6-dibromo-4-[2-(3,5-dibromo-4-methoxyphenyl)propan-2-yl]phenyl] benzoate?
The canonical SMILES for [2,6-dibromo-4-[2-(3,5-dibromo-4-methoxyphenyl)propan-2-yl]phenyl] benzoate is COc1c(Br)cc(C(C)(C)c2cc(Br)c(OC(=O)c3ccccc3)c(Br)c2)cc1Br.
What is the InChIKey of [2,6-dibromo-4-[2-(3,5-dibromo-4-methoxyphenyl)propan-2-yl]phenyl] benzoate?
The InChIKey is IMEPUQBPJLFRJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Br4O3/c1-23(2,14-9-16(24)20(29-3)17(25)10-14)15-11-18(26)21(19(27)12-15)30-22(28)13-7-5-4-6-8-13/h4-12H,1-3H3.
What are the key properties of [2,6-dibromo-4-[2-(3,5-dibromo-4-methoxyphenyl)propan-2-yl]phenyl] benzoate?
[2,6-dibromo-4-[2-(3,5-dibromo-4-methoxyphenyl)propan-2-yl]phenyl] benzoate has a molecular weight of 662.01 g/mol, XLogP of 8.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dibromo-4-[2-(3,5-dibromo-4-methoxyphenyl)propan-2-yl]phenyl] benzoate is sourced from PubChem (CID 58805686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).