2,3-dibromo-3-(4-bromophenyl)-1-[5-[(3R,4R)-3,4-dihydroxyoxolan-2-yl]-2-methylfuran-3-yl]propan-1-one

C18H17Br3O5 — CID 44551937

IUPAC2,3-dibromo-3-(4-bromophenyl)-1-[5-[(3R,4R)-3,4-dihydroxyoxolan-2-yl]-2-methylfuran-3-yl]propan-1-one
SMILESCc1oc(C2OC[C@@H](O)[C@H]2O)cc1C(=O)C(Br)C(Br)c1ccc(Br)cc1
InChIInChI=1S/C18H17Br3O5/c1-8-11(6-13(26-8)18-17(24)12(22)7-25-18)16(23)15(21)14(20)9-2-4-10(19)5-3-9/h2-6,12,14-15,17-18,22,24H,7H2,1H3/t12-,14?,15?,17-,18?/m1/s1
InChIKeyYXALOABHLXZXLT-ZZPWAIOCSA-N
MW553.04 g/mol
LogP4.23
Rot. Bonds5

About 2,3-dibromo-3-(4-bromophenyl)-1-[5-[(3R,4R)-3,4-dihydroxyoxolan-2-yl]-2-methylfuran-3-yl]propan-1-one

2,3-dibromo-3-(4-bromophenyl)-1-[5-[(3R,4R)-3,4-dihydroxyoxolan-2-yl]-2-methylfuran-3-yl]propan-1-one (PubChem CID 44551937) has the molecular formula C18H17Br3O5 and a molecular weight of 553.04 g/mol. Its IUPAC name is 2,3-dibromo-3-(4-bromophenyl)-1-[5-[(3R,4R)-3,4-dihydroxyoxolan-2-yl]-2-methylfuran-3-yl]propan-1-one.

Molecular Properties

Compound Name2,3-dibromo-3-(4-bromophenyl)-1-[5-[(3R,4R)-3,4-dihydroxyoxolan-2-yl]-2-methylfuran-3-yl]propan-1-one
PubChem CID44551937
Molecular FormulaC18H17Br3O5
Molecular Weight553.04 g/mol
Exact Mass549.86
IUPAC Name2,3-dibromo-3-(4-bromophenyl)-1-[5-[(3R,4R)-3,4-dihydroxyoxolan-2-yl]-2-methylfuran-3-yl]propan-1-one
SMILESCc1oc(C2OC[C@@H](O)[C@H]2O)cc1C(=O)C(Br)C(Br)c1ccc(Br)cc1
InChIInChI=1S/C18H17Br3O5/c1-8-11(6-13(26-8)18-17(24)12(22)7-25-18)16(23)15(21)14(20)9-2-4-10(19)5-3-9/h2-6,12,14-15,17-18,22,24H,7H2,1H3/t12-,14?,15?,17-,18?/m1/s1
InChIKeyYXALOABHLXZXLT-ZZPWAIOCSA-N
XLogP4.23
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.04
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,3-dibromo-3-(4-bromophenyl)-1-[5-[(3R,4R)-3,4-dihydroxyoxolan-2-yl]-2-methylfuran-3-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

prop-2-enyl 5-[(2R,3R,4R)-3,4-dihydroxyoxolan-2-yl]-2-methylfuran-3-carboxylate
CID 129459506
(2R,3R,4R)-2-[4-[5-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-methylfuran-2-yl]oxolane-3,4-diol
CID 25271059
2,3-dibromo-1-(4-bromo-2-methoxyphenyl)-3-(4-bromophenyl)propan-1-one
CID 171366397
2,3-dibromo-3-(4-methylphenyl)-1-phenylpropan-1-one
CID 11974529
2,3-dibromo-3-(3-bromo-4-methylphenyl)-1-(4-methylphenyl)propan-1-one
CID 177491545
3,4-dibromo-4-(4-chlorophenyl)butan-2-one
CID 3755690
methyl 5-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]-2-methylfuran-3-carboxylate
CID 81357144
4-[2,3-dibromo-3-(4-bromophenyl)propanoyl]-3-phenyloxadiazol-3-ium-5-olate
CID 16755906
2,3-dibromo-1,3-bis(4-methoxyphenyl)propan-1-one
CID 10895225
2,3-dibromo-3-(4-methoxyphenyl)-1-(4-methoxy-2-phenylmethoxyphenyl)propan-1-one
CID 102239440
5-[(4-bromophenyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid
CID 43416917
(2S,3S)-2,3-dibromo-3-(3-bromo-4-methoxyphenyl)-1-phenylpropan-1-one
CID 7036004

Frequently Asked Questions

What is the IUPAC name of 2,3-dibromo-3-(4-bromophenyl)-1-[5-[(3R,4R)-3,4-dihydroxyoxolan-2-yl]-2-methylfuran-3-yl]propan-1-one?
The IUPAC name of 2,3-dibromo-3-(4-bromophenyl)-1-[5-[(3R,4R)-3,4-dihydroxyoxolan-2-yl]-2-methylfuran-3-yl]propan-1-one (CID 44551937) is 2,3-dibromo-3-(4-bromophenyl)-1-[5-[(3R,4R)-3,4-dihydroxyoxolan-2-yl]-2-methylfuran-3-yl]propan-1-one.
What is the SMILES notation for 2,3-dibromo-3-(4-bromophenyl)-1-[5-[(3R,4R)-3,4-dihydroxyoxolan-2-yl]-2-methylfuran-3-yl]propan-1-one?
The canonical SMILES for 2,3-dibromo-3-(4-bromophenyl)-1-[5-[(3R,4R)-3,4-dihydroxyoxolan-2-yl]-2-methylfuran-3-yl]propan-1-one is Cc1oc(C2OC[C@@H](O)[C@H]2O)cc1C(=O)C(Br)C(Br)c1ccc(Br)cc1.
What is the InChIKey of 2,3-dibromo-3-(4-bromophenyl)-1-[5-[(3R,4R)-3,4-dihydroxyoxolan-2-yl]-2-methylfuran-3-yl]propan-1-one?
The InChIKey is YXALOABHLXZXLT-ZZPWAIOCSA-N. The full InChI is InChI=1S/C18H17Br3O5/c1-8-11(6-13(26-8)18-17(24)12(22)7-25-18)16(23)15(21)14(20)9-2-4-10(19)5-3-9/h2-6,12,14-15,17-18,22,24H,7H2,1H3/t12-,14?,15?,17-,18?/m1/s1.
What are the key properties of 2,3-dibromo-3-(4-bromophenyl)-1-[5-[(3R,4R)-3,4-dihydroxyoxolan-2-yl]-2-methylfuran-3-yl]propan-1-one?
2,3-dibromo-3-(4-bromophenyl)-1-[5-[(3R,4R)-3,4-dihydroxyoxolan-2-yl]-2-methylfuran-3-yl]propan-1-one has a molecular weight of 553.04 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibromo-3-(4-bromophenyl)-1-[5-[(3R,4R)-3,4-dihydroxyoxolan-2-yl]-2-methylfuran-3-yl]propan-1-one is sourced from PubChem (CID 44551937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).