(2R)-2-bromo-2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-phenylethanone

C16H12Br2O3 — CID 129395751

IUPAC(2R)-2-bromo-2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-phenylethanone
SMILESO=C(c1ccccc1)[C@H](Br)c1cc2c(cc1Br)OCCO2
InChIInChI=1S/C16H12Br2O3/c17-12-9-14-13(20-6-7-21-14)8-11(12)15(18)16(19)10-4-2-1-3-5-10/h1-5,8-9,15H,6-7H2/t15-/m1/s1
InChIKeyAPHRVLBIEGBWJA-OAHLLOKOSA-N
MW412.08 g/mol
LogP4.54
Rot. Bonds3

About (2R)-2-bromo-2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-phenylethanone

(2R)-2-bromo-2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-phenylethanone (PubChem CID 129395751) has the molecular formula C16H12Br2O3 and a molecular weight of 412.08 g/mol. Its IUPAC name is (2R)-2-bromo-2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-phenylethanone.

Molecular Properties

Compound Name(2R)-2-bromo-2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-phenylethanone
PubChem CID129395751
Molecular FormulaC16H12Br2O3
Molecular Weight412.08 g/mol
Exact Mass409.92
IUPAC Name(2R)-2-bromo-2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-phenylethanone
SMILESO=C(c1ccccc1)[C@H](Br)c1cc2c(cc1Br)OCCO2
InChIInChI=1S/C16H12Br2O3/c17-12-9-14-13(20-6-7-21-14)8-11(12)15(18)16(19)10-4-2-1-3-5-10/h1-5,8-9,15H,6-7H2/t15-/m1/s1
InChIKeyAPHRVLBIEGBWJA-OAHLLOKOSA-N
XLogP4.54
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.08
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R)-1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]benzamide
CID 1008392
N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-oxo-4-phenylbutanamide
CID 55946252
6-bromo-7-(1-bromoethyl)-2,3-dihydro-1,4-benzodioxine
CID 61096359
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl benzoate
CID 7868386
2-(2-bromophenyl)-2-(1,3-dioxolan-2-yl)-1-phenylethanone
CID 57379071
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methyl-1-phenylmethanamine
CID 43486217
N-[2-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]-2-oxoethyl]-4-phenylbenzamide
CID 55946374
6-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-6-hydroxyhexanoic acid
CID 43447135
2-(6-bromo-1,3-benzodioxol-5-yl)-2-hydroxyacetic acid
CID 117439384
N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-phenylmethoxypropanamide
CID 55863624
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2-diphenylacetamide
CID 2567069
3-bromo-4-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-oxobutanoic acid
CID 79787065

Frequently Asked Questions

What is the IUPAC name of (2R)-2-bromo-2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-phenylethanone?
The IUPAC name of (2R)-2-bromo-2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-phenylethanone (CID 129395751) is (2R)-2-bromo-2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-phenylethanone.
What is the SMILES notation for (2R)-2-bromo-2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-phenylethanone?
The canonical SMILES for (2R)-2-bromo-2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-phenylethanone is O=C(c1ccccc1)[C@H](Br)c1cc2c(cc1Br)OCCO2.
What is the InChIKey of (2R)-2-bromo-2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-phenylethanone?
The InChIKey is APHRVLBIEGBWJA-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H12Br2O3/c17-12-9-14-13(20-6-7-21-14)8-11(12)15(18)16(19)10-4-2-1-3-5-10/h1-5,8-9,15H,6-7H2/t15-/m1/s1.
What are the key properties of (2R)-2-bromo-2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-phenylethanone?
(2R)-2-bromo-2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-phenylethanone has a molecular weight of 412.08 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-bromo-2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-phenylethanone is sourced from PubChem (CID 129395751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).