[(2R,3S)-3-(bromomethyl)-3-(2,4-dichlorophenyl)oxiran-2-yl]-(2,4-dichlorophenyl)methanone

C16H9BrCl4O2 — CID 30939533

IUPAC[(2R,3S)-3-(bromomethyl)-3-(2,4-dichlorophenyl)oxiran-2-yl]-(2,4-dichlorophenyl)methanone
SMILESO=C(c1ccc(Cl)cc1Cl)[C@@H]1O[C@@]1(CBr)c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H9BrCl4O2/c17-7-16(11-4-2-9(19)6-13(11)21)15(23-16)14(22)10-3-1-8(18)5-12(10)20/h1-6,15H,7H2/t15-,16-/m0/s1
InChIKeyMXBHCTXNQDNXRS-HOTGVXAUSA-N
MW454.96 g/mol
LogP6.17
Rot. Bonds4

About [(2R,3S)-3-(bromomethyl)-3-(2,4-dichlorophenyl)oxiran-2-yl]-(2,4-dichlorophenyl)methanone

[(2R,3S)-3-(bromomethyl)-3-(2,4-dichlorophenyl)oxiran-2-yl]-(2,4-dichlorophenyl)methanone (PubChem CID 30939533) has the molecular formula C16H9BrCl4O2 and a molecular weight of 454.96 g/mol. Its IUPAC name is [(2R,3S)-3-(bromomethyl)-3-(2,4-dichlorophenyl)oxiran-2-yl]-(2,4-dichlorophenyl)methanone.

Molecular Properties

Compound Name[(2R,3S)-3-(bromomethyl)-3-(2,4-dichlorophenyl)oxiran-2-yl]-(2,4-dichlorophenyl)methanone
PubChem CID30939533
Molecular FormulaC16H9BrCl4O2
Molecular Weight454.96 g/mol
Exact Mass451.85
IUPAC Name[(2R,3S)-3-(bromomethyl)-3-(2,4-dichlorophenyl)oxiran-2-yl]-(2,4-dichlorophenyl)methanone
SMILESO=C(c1ccc(Cl)cc1Cl)[C@@H]1O[C@@]1(CBr)c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H9BrCl4O2/c17-7-16(11-4-2-9(19)6-13(11)21)15(23-16)14(22)10-3-1-8(18)5-12(10)20/h1-6,15H,7H2/t15-,16-/m0/s1
InChIKeyMXBHCTXNQDNXRS-HOTGVXAUSA-N
XLogP6.17
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.96
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

[3-(bromomethyl)-3-(2,4-dichlorophenyl)oxiran-2-yl]-(2,4-dichlorophenyl)methanone
CID 3892077
cyclobutyl-(2,4-dichlorophenyl)methanone
CID 24724148
(2R,4R)-2-(bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolane-4-carboxylic acid
CID 11279723
2,3-dibromo-1-(2,4-dichlorophenyl)propan-1-one
CID 130136731
[4-(bromomethyl)-2-chlorophenyl]-(2,4-dichlorophenyl)methanone
CID 15065209
(5-chlorofuran-2-yl)-(2,4-dichlorophenyl)methanone
CID 106683803
(2,4-dichlorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanone
CID 115787260
1-(2,4-dichlorophenyl)(214C)ethanone
CID 10750217
[2-(bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methyl propanoate
CID 142667392
sodium (2,4-dichlorobenzoyl)azanide
CID 143659946
(2,4-dichlorophenyl)-(2,5-dichlorophenyl)methanone
CID 43344575
[2-bromo-4-(bromomethyl)phenyl]-(2,4-dichlorophenyl)methanone
CID 146240510

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-(bromomethyl)-3-(2,4-dichlorophenyl)oxiran-2-yl]-(2,4-dichlorophenyl)methanone?
The IUPAC name of [(2R,3S)-3-(bromomethyl)-3-(2,4-dichlorophenyl)oxiran-2-yl]-(2,4-dichlorophenyl)methanone (CID 30939533) is [(2R,3S)-3-(bromomethyl)-3-(2,4-dichlorophenyl)oxiran-2-yl]-(2,4-dichlorophenyl)methanone.
What is the SMILES notation for [(2R,3S)-3-(bromomethyl)-3-(2,4-dichlorophenyl)oxiran-2-yl]-(2,4-dichlorophenyl)methanone?
The canonical SMILES for [(2R,3S)-3-(bromomethyl)-3-(2,4-dichlorophenyl)oxiran-2-yl]-(2,4-dichlorophenyl)methanone is O=C(c1ccc(Cl)cc1Cl)[C@@H]1O[C@@]1(CBr)c1ccc(Cl)cc1Cl.
What is the InChIKey of [(2R,3S)-3-(bromomethyl)-3-(2,4-dichlorophenyl)oxiran-2-yl]-(2,4-dichlorophenyl)methanone?
The InChIKey is MXBHCTXNQDNXRS-HOTGVXAUSA-N. The full InChI is InChI=1S/C16H9BrCl4O2/c17-7-16(11-4-2-9(19)6-13(11)21)15(23-16)14(22)10-3-1-8(18)5-12(10)20/h1-6,15H,7H2/t15-,16-/m0/s1.
What are the key properties of [(2R,3S)-3-(bromomethyl)-3-(2,4-dichlorophenyl)oxiran-2-yl]-(2,4-dichlorophenyl)methanone?
[(2R,3S)-3-(bromomethyl)-3-(2,4-dichlorophenyl)oxiran-2-yl]-(2,4-dichlorophenyl)methanone has a molecular weight of 454.96 g/mol, XLogP of 6.17, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-(bromomethyl)-3-(2,4-dichlorophenyl)oxiran-2-yl]-(2,4-dichlorophenyl)methanone is sourced from PubChem (CID 30939533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).