[4-[1,1-bis[4-(2-bromopropanoyloxy)phenyl]ethyl]phenyl] 2-bromopropanoate

C29H27Br3O6 — CID 87221824

IUPAC[4-[1,1-bis[4-(2-bromopropanoyloxy)phenyl]ethyl]phenyl] 2-bromopropanoate
SMILESCC(Br)C(=O)Oc1ccc(C(C)(c2ccc(OC(=O)C(C)Br)cc2)c2ccc(OC(=O)C(C)Br)cc2)cc1
InChIInChI=1S/C29H27Br3O6/c1-17(30)26(33)36-23-11-5-20(6-12-23)29(4,21-7-13-24(14-8-21)37-27(34)18(2)31)22-9-15-25(16-10-22)38-28(35)19(3)32/h5-19H,1-4H3
InChIKeyWBOFVIRTCICYEU-UHFFFAOYSA-N
MW711.24 g/mol
LogP7.11
Rot. Bonds9

About [4-[1,1-bis[4-(2-bromopropanoyloxy)phenyl]ethyl]phenyl] 2-bromopropanoate

[4-[1,1-bis[4-(2-bromopropanoyloxy)phenyl]ethyl]phenyl] 2-bromopropanoate (PubChem CID 87221824) has the molecular formula C29H27Br3O6 and a molecular weight of 711.24 g/mol. Its IUPAC name is [4-[1,1-bis[4-(2-bromopropanoyloxy)phenyl]ethyl]phenyl] 2-bromopropanoate.

Molecular Properties

Compound Name[4-[1,1-bis[4-(2-bromopropanoyloxy)phenyl]ethyl]phenyl] 2-bromopropanoate
PubChem CID87221824
Molecular FormulaC29H27Br3O6
Molecular Weight711.24 g/mol
Exact Mass707.94
IUPAC Name[4-[1,1-bis[4-(2-bromopropanoyloxy)phenyl]ethyl]phenyl] 2-bromopropanoate
SMILESCC(Br)C(=O)Oc1ccc(C(C)(c2ccc(OC(=O)C(C)Br)cc2)c2ccc(OC(=O)C(C)Br)cc2)cc1
InChIInChI=1S/C29H27Br3O6/c1-17(30)26(33)36-23-11-5-20(6-12-23)29(4,21-7-13-24(14-8-21)37-27(34)18(2)31)22-9-15-25(16-10-22)38-28(35)19(3)32/h5-19H,1-4H3
InChIKeyWBOFVIRTCICYEU-UHFFFAOYSA-N
XLogP7.11
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.24
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

[4-[1-(4-hydroxyphenyl)-1-phenylethyl]phenyl] 2-methylpropanoate
CID 89217434
[4-[1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-phenylethyl]phenyl] 2-methylpropanoate
CID 122522972
[4-(2-bromopropanoyloxy)phenyl]-bis(4-methylphenyl)sulfanium
CID 156684178
bis[4-[1-(4-phenoxycarbonyloxyphenyl)-1-phenylethyl]phenyl] carbonate
CID 146554941
[4-[2-(2-hydroxypropanoyloxy)propan-2-yl]phenyl] 2-hydroxypropanoate
CID 58944209
(4-bromophenyl)-[4-(2-bromopropanoyloxy)phenyl]-phenylsulfanium
CID 156684251
[4-[1-[4-(2,2-dimethylpropanoyloxy)phenyl]-1-(4-methoxyphenyl)ethyl]phenyl] 2,2-dimethylpropanoate
CID 142863748
[4-[1,1-bis(4-benzoyloxyphenyl)ethyl]phenyl] benzoate
CID 19918778
(4-tert-butylphenoxy)methanethioic S-acid
CID 87914194
(3-chlorophenyl) 2-bromopropanoate
CID 87059196
[4-[2-[4-[1,1-bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]ethyl]phenyl]propan-2-yl]phenyl] tert-butyl carbonate
CID 59938996
[4-[2-[4-[1,1-bis(4-methoxycarbonyloxyphenyl)ethyl]phenyl]propan-2-yl]phenyl] tert-butyl carbonate
CID 21360353

Frequently Asked Questions

What is the IUPAC name of [4-[1,1-bis[4-(2-bromopropanoyloxy)phenyl]ethyl]phenyl] 2-bromopropanoate?
The IUPAC name of [4-[1,1-bis[4-(2-bromopropanoyloxy)phenyl]ethyl]phenyl] 2-bromopropanoate (CID 87221824) is [4-[1,1-bis[4-(2-bromopropanoyloxy)phenyl]ethyl]phenyl] 2-bromopropanoate.
What is the SMILES notation for [4-[1,1-bis[4-(2-bromopropanoyloxy)phenyl]ethyl]phenyl] 2-bromopropanoate?
The canonical SMILES for [4-[1,1-bis[4-(2-bromopropanoyloxy)phenyl]ethyl]phenyl] 2-bromopropanoate is CC(Br)C(=O)Oc1ccc(C(C)(c2ccc(OC(=O)C(C)Br)cc2)c2ccc(OC(=O)C(C)Br)cc2)cc1.
What is the InChIKey of [4-[1,1-bis[4-(2-bromopropanoyloxy)phenyl]ethyl]phenyl] 2-bromopropanoate?
The InChIKey is WBOFVIRTCICYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27Br3O6/c1-17(30)26(33)36-23-11-5-20(6-12-23)29(4,21-7-13-24(14-8-21)37-27(34)18(2)31)22-9-15-25(16-10-22)38-28(35)19(3)32/h5-19H,1-4H3.
What are the key properties of [4-[1,1-bis[4-(2-bromopropanoyloxy)phenyl]ethyl]phenyl] 2-bromopropanoate?
[4-[1,1-bis[4-(2-bromopropanoyloxy)phenyl]ethyl]phenyl] 2-bromopropanoate has a molecular weight of 711.24 g/mol, XLogP of 7.11, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1,1-bis[4-(2-bromopropanoyloxy)phenyl]ethyl]phenyl] 2-bromopropanoate is sourced from PubChem (CID 87221824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).