(3-acetyloxy-2,3-diphenylpropyl)-chloromercury

C17H17ClHgO2 — CID 12556517

IUPAC(3-acetyloxy-2,3-diphenylpropyl)-chloromercury
SMILESCC(=O)OC(c1ccccc1)C(C[Hg]Cl)c1ccccc1
InChIInChI=1S/C17H17O2.ClH.Hg/c1-13(15-9-5-3-6-10-15)17(19-14(2)18)16-11-7-4-8-12-16;;/h3-13,17H,1H2,2H3;1H;/q;;+1/p-1
InChIKeyFADBIMCHQYGHEB-UHFFFAOYSA-M
MW489.36 g/mol
LogP4.73
Rot. Bonds6

About (3-acetyloxy-2,3-diphenylpropyl)-chloromercury

(3-acetyloxy-2,3-diphenylpropyl)-chloromercury (PubChem CID 12556517) has the molecular formula C17H17ClHgO2 and a molecular weight of 489.36 g/mol. Its IUPAC name is (3-acetyloxy-2,3-diphenylpropyl)-chloromercury.

Molecular Properties

Compound Name(3-acetyloxy-2,3-diphenylpropyl)-chloromercury
PubChem CID12556517
Molecular FormulaC17H17ClHgO2
Molecular Weight489.36 g/mol
Exact Mass490.06
IUPAC Name(3-acetyloxy-2,3-diphenylpropyl)-chloromercury
SMILESCC(=O)OC(c1ccccc1)C(C[Hg]Cl)c1ccccc1
InChIInChI=1S/C17H17O2.ClH.Hg/c1-13(15-9-5-3-6-10-15)17(19-14(2)18)16-11-7-4-8-12-16;;/h3-13,17H,1H2,2H3;1H;/q;;+1/p-1
InChIKeyFADBIMCHQYGHEB-UHFFFAOYSA-M
XLogP4.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.36
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2-bromo-1,2-diphenylethyl) acetate
CID 13129278
(2-methyl-3-oxo-1-phenylpropyl) acetate
CID 122223707
(1-acetyloxy-1-phenylpropan-2-yl)-trimethylazanium
CID 24833445
methyl 3-acetyloxy-2,3-diphenylpropanoate
CID 23262242
[(1S,2R)-3,3,3-trifluoro-1,2-diphenylpropyl] acetate
CID 164670469
[(1R,2R)-2-acetyloxy-1-cyano-2-phenylethyl] acetate
CID 102481270
(2-methyl-1-phenylpent-4-enyl) acetate
CID 171782588
ethyl 3-acetyloxy-3-(2-chlorophenyl)-2-phenylpropanoate
CID 139713807
[(1R)-1-phenylethyl] acetate;[(1S)-1-phenylethyl] acetate
CID 76968517
[3-(4-bromophenyl)-2-(methylamino)-3-oxo-1-phenylpropyl] acetate
CID 3359877
[(2S,3S)-3-acetyloxy-2-benzamido-3-phenylpropyl] acetate
CID 95560197
[(1S,2S)-1-acetyloxy-1-phenylpropan-2-yl]-dimethyl-propylazanium
CID 7586320

Frequently Asked Questions

What is the IUPAC name of (3-acetyloxy-2,3-diphenylpropyl)-chloromercury?
The IUPAC name of (3-acetyloxy-2,3-diphenylpropyl)-chloromercury (CID 12556517) is (3-acetyloxy-2,3-diphenylpropyl)-chloromercury.
What is the SMILES notation for (3-acetyloxy-2,3-diphenylpropyl)-chloromercury?
The canonical SMILES for (3-acetyloxy-2,3-diphenylpropyl)-chloromercury is CC(=O)OC(c1ccccc1)C(C[Hg]Cl)c1ccccc1.
What is the InChIKey of (3-acetyloxy-2,3-diphenylpropyl)-chloromercury?
The InChIKey is FADBIMCHQYGHEB-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H17O2.ClH.Hg/c1-13(15-9-5-3-6-10-15)17(19-14(2)18)16-11-7-4-8-12-16;;/h3-13,17H,1H2,2H3;1H;/q;;+1/p-1.
What are the key properties of (3-acetyloxy-2,3-diphenylpropyl)-chloromercury?
(3-acetyloxy-2,3-diphenylpropyl)-chloromercury has a molecular weight of 489.36 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyloxy-2,3-diphenylpropyl)-chloromercury is sourced from PubChem (CID 12556517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).