[2,6-dibromo-4-[2-[3,5-dibromo-4-(4-fluorobenzoyl)oxyphenyl]propan-2-yl]phenyl] 4-fluorobenzoate

C29H18Br4F2O4 — CID 3340927

IUPAC[2,6-dibromo-4-[2-[3,5-dibromo-4-(4-fluorobenzoyl)oxyphenyl]propan-2-yl]phenyl] 4-fluorobenzoate
SMILESCC(C)(c1cc(Br)c(OC(=O)c2ccc(F)cc2)c(Br)c1)c1cc(Br)c(OC(=O)c2ccc(F)cc2)c(Br)c1
InChIInChI=1S/C29H18Br4F2O4/c1-29(2,17-11-21(30)25(22(31)12-17)38-27(36)15-3-7-19(34)8-4-15)18-13-23(32)26(24(33)14-18)39-28(37)16-5-9-20(35)10-6-16/h3-14H,1-2H3
InChIKeyLNMKBBSEJKFZIW-UHFFFAOYSA-N
MW788.07 g/mol
LogP9.78
Rot. Bonds6

About [2,6-dibromo-4-[2-[3,5-dibromo-4-(4-fluorobenzoyl)oxyphenyl]propan-2-yl]phenyl] 4-fluorobenzoate

[2,6-dibromo-4-[2-[3,5-dibromo-4-(4-fluorobenzoyl)oxyphenyl]propan-2-yl]phenyl] 4-fluorobenzoate (PubChem CID 3340927) has the molecular formula C29H18Br4F2O4 and a molecular weight of 788.07 g/mol. Its IUPAC name is [2,6-dibromo-4-[2-[3,5-dibromo-4-(4-fluorobenzoyl)oxyphenyl]propan-2-yl]phenyl] 4-fluorobenzoate.

Molecular Properties

Compound Name[2,6-dibromo-4-[2-[3,5-dibromo-4-(4-fluorobenzoyl)oxyphenyl]propan-2-yl]phenyl] 4-fluorobenzoate
PubChem CID3340927
Molecular FormulaC29H18Br4F2O4
Molecular Weight788.07 g/mol
Exact Mass783.79
IUPAC Name[2,6-dibromo-4-[2-[3,5-dibromo-4-(4-fluorobenzoyl)oxyphenyl]propan-2-yl]phenyl] 4-fluorobenzoate
SMILESCC(C)(c1cc(Br)c(OC(=O)c2ccc(F)cc2)c(Br)c1)c1cc(Br)c(OC(=O)c2ccc(F)cc2)c(Br)c1
InChIInChI=1S/C29H18Br4F2O4/c1-29(2,17-11-21(30)25(22(31)12-17)38-27(36)15-3-7-19(34)8-4-15)18-13-23(32)26(24(33)14-18)39-28(37)16-5-9-20(35)10-6-16/h3-14H,1-2H3
InChIKeyLNMKBBSEJKFZIW-UHFFFAOYSA-N
XLogP9.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.07
LogP ≤ 59.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methoxyphenyl)propan-2-yl]phenyl] benzoate
CID 58805686
[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
(4-carbonochloridoyl-2,6-dimethylphenyl) 4-fluorobenzoate
CID 129450729
bis(2-bromo-4-fluorophenyl) benzene-1,4-dicarboxylate
CID 91742491
(2-bromo-6-ethoxy-4-formylphenyl) 4-fluorobenzoate
CID 4766712
methyl 3-bromo-4-(4-fluorobenzoyl)oxybenzoate
CID 4953522
[2,6-dibromo-4-[2-(3,5-dibromo-4-phenoxycarbonyloxyphenyl)propan-2-yl]phenyl] phenyl carbonate;methane
CID 160720421
methyl 4-[4-[2,6-dimethyl-4-[2-(3,4,5-trimethylphenyl)propan-2-yl]phenoxy]carbonylphenoxy]benzoate
CID 59575412
methyl 2-bromo-4,5-difluoro-3-(4-fluorobenzoyl)oxybenzoate
CID 176652645
[4-(4-fluorobenzoyl)phenyl] 4-tert-butylbenzoate
CID 7931111
[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-phenylacetyl)oxyphenyl]propan-2-yl]phenyl] 2-phenylacetate
CID 3342522
(2,4,6-tribromophenyl) benzoate
CID 13070430

Frequently Asked Questions

What is the IUPAC name of [2,6-dibromo-4-[2-[3,5-dibromo-4-(4-fluorobenzoyl)oxyphenyl]propan-2-yl]phenyl] 4-fluorobenzoate?
The IUPAC name of [2,6-dibromo-4-[2-[3,5-dibromo-4-(4-fluorobenzoyl)oxyphenyl]propan-2-yl]phenyl] 4-fluorobenzoate (CID 3340927) is [2,6-dibromo-4-[2-[3,5-dibromo-4-(4-fluorobenzoyl)oxyphenyl]propan-2-yl]phenyl] 4-fluorobenzoate.
What is the SMILES notation for [2,6-dibromo-4-[2-[3,5-dibromo-4-(4-fluorobenzoyl)oxyphenyl]propan-2-yl]phenyl] 4-fluorobenzoate?
The canonical SMILES for [2,6-dibromo-4-[2-[3,5-dibromo-4-(4-fluorobenzoyl)oxyphenyl]propan-2-yl]phenyl] 4-fluorobenzoate is CC(C)(c1cc(Br)c(OC(=O)c2ccc(F)cc2)c(Br)c1)c1cc(Br)c(OC(=O)c2ccc(F)cc2)c(Br)c1.
What is the InChIKey of [2,6-dibromo-4-[2-[3,5-dibromo-4-(4-fluorobenzoyl)oxyphenyl]propan-2-yl]phenyl] 4-fluorobenzoate?
The InChIKey is LNMKBBSEJKFZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18Br4F2O4/c1-29(2,17-11-21(30)25(22(31)12-17)38-27(36)15-3-7-19(34)8-4-15)18-13-23(32)26(24(33)14-18)39-28(37)16-5-9-20(35)10-6-16/h3-14H,1-2H3.
What are the key properties of [2,6-dibromo-4-[2-[3,5-dibromo-4-(4-fluorobenzoyl)oxyphenyl]propan-2-yl]phenyl] 4-fluorobenzoate?
[2,6-dibromo-4-[2-[3,5-dibromo-4-(4-fluorobenzoyl)oxyphenyl]propan-2-yl]phenyl] 4-fluorobenzoate has a molecular weight of 788.07 g/mol, XLogP of 9.78, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dibromo-4-[2-[3,5-dibromo-4-(4-fluorobenzoyl)oxyphenyl]propan-2-yl]phenyl] 4-fluorobenzoate is sourced from PubChem (CID 3340927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).