2-[bromo-[bromo-(oxiran-2-yl)-phenylmethoxy]-phenylmethyl]oxirane

C18H16Br2O3 — CID 56989710

IUPAC2-[bromo-[bromo-(oxiran-2-yl)-phenylmethoxy]-phenylmethyl]oxirane
SMILESBrC(OC(Br)(c1ccccc1)C1CO1)(c1ccccc1)C1CO1
InChIInChI=1S/C18H16Br2O3/c19-17(15-11-21-15,13-7-3-1-4-8-13)23-18(20,16-12-22-16)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2
InChIKeyGKMPEFVDIPJVJI-UHFFFAOYSA-N
MW440.13 g/mol
LogP4.30
Rot. Bonds6

About 2-[bromo-[bromo-(oxiran-2-yl)-phenylmethoxy]-phenylmethyl]oxirane

2-[bromo-[bromo-(oxiran-2-yl)-phenylmethoxy]-phenylmethyl]oxirane (PubChem CID 56989710) has the molecular formula C18H16Br2O3 and a molecular weight of 440.13 g/mol. Its IUPAC name is 2-[bromo-[bromo-(oxiran-2-yl)-phenylmethoxy]-phenylmethyl]oxirane.

Molecular Properties

Compound Name2-[bromo-[bromo-(oxiran-2-yl)-phenylmethoxy]-phenylmethyl]oxirane
PubChem CID56989710
Molecular FormulaC18H16Br2O3
Molecular Weight440.13 g/mol
Exact Mass437.95
IUPAC Name2-[bromo-[bromo-(oxiran-2-yl)-phenylmethoxy]-phenylmethyl]oxirane
SMILESBrC(OC(Br)(c1ccccc1)C1CO1)(c1ccccc1)C1CO1
InChIInChI=1S/C18H16Br2O3/c19-17(15-11-21-15,13-7-3-1-4-8-13)23-18(20,16-12-22-16)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2
InChIKeyGKMPEFVDIPJVJI-UHFFFAOYSA-N
XLogP4.30
TPSA34.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.13
LogP ≤ 54.30
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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Frequently Asked Questions

What is the IUPAC name of 2-[bromo-[bromo-(oxiran-2-yl)-phenylmethoxy]-phenylmethyl]oxirane?
The IUPAC name of 2-[bromo-[bromo-(oxiran-2-yl)-phenylmethoxy]-phenylmethyl]oxirane (CID 56989710) is 2-[bromo-[bromo-(oxiran-2-yl)-phenylmethoxy]-phenylmethyl]oxirane.
What is the SMILES notation for 2-[bromo-[bromo-(oxiran-2-yl)-phenylmethoxy]-phenylmethyl]oxirane?
The canonical SMILES for 2-[bromo-[bromo-(oxiran-2-yl)-phenylmethoxy]-phenylmethyl]oxirane is BrC(OC(Br)(c1ccccc1)C1CO1)(c1ccccc1)C1CO1.
What is the InChIKey of 2-[bromo-[bromo-(oxiran-2-yl)-phenylmethoxy]-phenylmethyl]oxirane?
The InChIKey is GKMPEFVDIPJVJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Br2O3/c19-17(15-11-21-15,13-7-3-1-4-8-13)23-18(20,16-12-22-16)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2.
What are the key properties of 2-[bromo-[bromo-(oxiran-2-yl)-phenylmethoxy]-phenylmethyl]oxirane?
2-[bromo-[bromo-(oxiran-2-yl)-phenylmethoxy]-phenylmethyl]oxirane has a molecular weight of 440.13 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-[bromo-(oxiran-2-yl)-phenylmethoxy]-phenylmethyl]oxirane is sourced from PubChem (CID 56989710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).