2-[dibromo-[dibromo-(2-methyl-3-phenyloxiran-2-yl)methoxy]methyl]-2-methyl-3-phenyloxirane

C20H18Br4O3 — CID 134607099

IUPAC2-[dibromo-[dibromo-(2-methyl-3-phenyloxiran-2-yl)methoxy]methyl]-2-methyl-3-phenyloxirane
SMILESCC1(C(Br)(Br)OC(Br)(Br)C2(C)OC2c2ccccc2)OC1c1ccccc1
InChIInChI=1S/C20H18Br4O3/c1-17(15(25-17)13-9-5-3-6-10-13)19(21,22)27-20(23,24)18(2)16(26-18)14-11-7-4-8-12-14/h3-12,15-16H,1-2H3
InChIKeyLQBHVDBPRWSACJ-UHFFFAOYSA-N
MW625.98 g/mol
LogP6.95
Rot. Bonds6

About 2-[dibromo-[dibromo-(2-methyl-3-phenyloxiran-2-yl)methoxy]methyl]-2-methyl-3-phenyloxirane

2-[dibromo-[dibromo-(2-methyl-3-phenyloxiran-2-yl)methoxy]methyl]-2-methyl-3-phenyloxirane (PubChem CID 134607099) has the molecular formula C20H18Br4O3 and a molecular weight of 625.98 g/mol. Its IUPAC name is 2-[dibromo-[dibromo-(2-methyl-3-phenyloxiran-2-yl)methoxy]methyl]-2-methyl-3-phenyloxirane.

Molecular Properties

Compound Name2-[dibromo-[dibromo-(2-methyl-3-phenyloxiran-2-yl)methoxy]methyl]-2-methyl-3-phenyloxirane
PubChem CID134607099
Molecular FormulaC20H18Br4O3
Molecular Weight625.98 g/mol
Exact Mass621.80
IUPAC Name2-[dibromo-[dibromo-(2-methyl-3-phenyloxiran-2-yl)methoxy]methyl]-2-methyl-3-phenyloxirane
SMILESCC1(C(Br)(Br)OC(Br)(Br)C2(C)OC2c2ccccc2)OC1c1ccccc1
InChIInChI=1S/C20H18Br4O3/c1-17(15(25-17)13-9-5-3-6-10-13)19(21,22)27-20(23,24)18(2)16(26-18)14-11-7-4-8-12-14/h3-12,15-16H,1-2H3
InChIKeyLQBHVDBPRWSACJ-UHFFFAOYSA-N
XLogP6.95
TPSA34.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.98
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R)-2-methyl-2,3-diphenyloxirane
CID 11031103
2-methyl-2-[(2-methyl-3-phenyloxiran-2-yl)methoxymethyl]-3-phenyloxirane
CID 139617656
[(2S)-2-methyl-3-phenyloxiran-2-yl]methanol
CID 146013976
2-ethenyl-2-methyl-3-phenyloxirane
CID 12508185
(4S,5S)-2-methoxy-2-methyl-4,5-diphenyl-1,3-dioxolane
CID 14972315
(3R)-3-phenyl-2,2-bis(trifluoromethyl)oxirane
CID 101101880
2-tert-butyl-3,3-dimethyl-4-phenyloxazetidine
CID 139903355
(2R,3S)-2-methyl-3-phenyloxirane-2-carboxamide
CID 11240789
tert-butyl-[(3S,4R)-2,2-dimethyl-3-methylsulfanyl-4-phenyloxetan-3-yl]oxy-dimethylsilane
CID 101051271
[(2R,3S)-2-methyl-3-phenyloxiran-2-yl]methyl 2,2,2-trichloroethanimidate
CID 10518914
(3R)-2,2-bis(4-tert-butylphenyl)-3-phenyloxirane
CID 102401506
(3S,4R)-3-methoxy-3-methyl-4-phenyloxetan-2-one
CID 10058396

Frequently Asked Questions

What is the IUPAC name of 2-[dibromo-[dibromo-(2-methyl-3-phenyloxiran-2-yl)methoxy]methyl]-2-methyl-3-phenyloxirane?
The IUPAC name of 2-[dibromo-[dibromo-(2-methyl-3-phenyloxiran-2-yl)methoxy]methyl]-2-methyl-3-phenyloxirane (CID 134607099) is 2-[dibromo-[dibromo-(2-methyl-3-phenyloxiran-2-yl)methoxy]methyl]-2-methyl-3-phenyloxirane.
What is the SMILES notation for 2-[dibromo-[dibromo-(2-methyl-3-phenyloxiran-2-yl)methoxy]methyl]-2-methyl-3-phenyloxirane?
The canonical SMILES for 2-[dibromo-[dibromo-(2-methyl-3-phenyloxiran-2-yl)methoxy]methyl]-2-methyl-3-phenyloxirane is CC1(C(Br)(Br)OC(Br)(Br)C2(C)OC2c2ccccc2)OC1c1ccccc1.
What is the InChIKey of 2-[dibromo-[dibromo-(2-methyl-3-phenyloxiran-2-yl)methoxy]methyl]-2-methyl-3-phenyloxirane?
The InChIKey is LQBHVDBPRWSACJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Br4O3/c1-17(15(25-17)13-9-5-3-6-10-13)19(21,22)27-20(23,24)18(2)16(26-18)14-11-7-4-8-12-14/h3-12,15-16H,1-2H3.
What are the key properties of 2-[dibromo-[dibromo-(2-methyl-3-phenyloxiran-2-yl)methoxy]methyl]-2-methyl-3-phenyloxirane?
2-[dibromo-[dibromo-(2-methyl-3-phenyloxiran-2-yl)methoxy]methyl]-2-methyl-3-phenyloxirane has a molecular weight of 625.98 g/mol, XLogP of 6.95, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dibromo-[dibromo-(2-methyl-3-phenyloxiran-2-yl)methoxy]methyl]-2-methyl-3-phenyloxirane is sourced from PubChem (CID 134607099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).