[3-(4-chlorobenzoyl)oxy-5-(5-methyl-3H-pyridin-1-ium-3-id-1-yl)oxolan-2-yl]methyl 4-chlorobenzoate;yttrium

C25H21Cl2NO5Y — CID 58618530

IUPAC[3-(4-chlorobenzoyl)oxy-5-(5-methyl-3H-pyridin-1-ium-3-id-1-yl)oxolan-2-yl]methyl 4-chlorobenzoate;yttrium
SMILESCc1c[c-]c[n+](C2CC(OC(=O)c3ccc(Cl)cc3)C(COC(=O)c3ccc(Cl)cc3)O2)c1.[Y]
InChIInChI=1S/C25H21Cl2NO5.Y/c1-16-3-2-12-28(14-16)23-13-21(33-25(30)18-6-10-20(27)11-7-18)22(32-23)15-31-24(29)17-4-8-19(26)9-5-17;/h3-12,14,21-23H,13,15H2,1H3;
InChIKeyRVEBXKNBAVBLFM-UHFFFAOYSA-N
MW575.26 g/mol
LogP4.76
Rot. Bonds6

About [3-(4-chlorobenzoyl)oxy-5-(5-methyl-3H-pyridin-1-ium-3-id-1-yl)oxolan-2-yl]methyl 4-chlorobenzoate;yttrium

[3-(4-chlorobenzoyl)oxy-5-(5-methyl-3H-pyridin-1-ium-3-id-1-yl)oxolan-2-yl]methyl 4-chlorobenzoate;yttrium (PubChem CID 58618530) has the molecular formula C25H21Cl2NO5Y and a molecular weight of 575.26 g/mol. Its IUPAC name is [3-(4-chlorobenzoyl)oxy-5-(5-methyl-3H-pyridin-1-ium-3-id-1-yl)oxolan-2-yl]methyl 4-chlorobenzoate;yttrium.

Molecular Properties

Compound Name[3-(4-chlorobenzoyl)oxy-5-(5-methyl-3H-pyridin-1-ium-3-id-1-yl)oxolan-2-yl]methyl 4-chlorobenzoate;yttrium
PubChem CID58618530
Molecular FormulaC25H21Cl2NO5Y
Molecular Weight575.26 g/mol
Exact Mass573.99
IUPAC Name[3-(4-chlorobenzoyl)oxy-5-(5-methyl-3H-pyridin-1-ium-3-id-1-yl)oxolan-2-yl]methyl 4-chlorobenzoate;yttrium
SMILESCc1c[c-]c[n+](C2CC(OC(=O)c3ccc(Cl)cc3)C(COC(=O)c3ccc(Cl)cc3)O2)c1.[Y]
InChIInChI=1S/C25H21Cl2NO5.Y/c1-16-3-2-12-28(14-16)23-13-21(33-25(30)18-6-10-20(27)11-7-18)22(32-23)15-31-24(29)17-4-8-19(26)9-5-17;/h3-12,14,21-23H,13,15H2,1H3;
InChIKeyRVEBXKNBAVBLFM-UHFFFAOYSA-N
XLogP4.76
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.26
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[(2S,3R,5S)-5-chloro-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate
CID 11407758
[(2R,5R)-3-(4-chlorobenzoyl)oxy-5-cyanooxolan-2-yl]methyl 4-chlorobenzoate
CID 170584848
[(2R,3S)-5-chloro-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 12907234
[(3R,5S)-5-chloro-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 142409120
[(2R,3S,5S)-3-(4-chlorobenzoyl)oxy-5-phosphonooxyoxolan-2-yl]methyl 4-chlorobenzoate
CID 11317840
[(2S,3R)-5-methoxy-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 10992623
[(5R)-3-(4-chlorobenzoyl)oxy-5-(5-methyl-2,4-dioxo-1H-pyrimidin-3-yl)oxolan-2-yl]methyl 4-chlorobenzoate
CID 170585260
[(2R,3S,5R)-5-carbamothioyl-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 13009532
[(2R,3S,5R)-5-(6-chloro-1H-indol-2-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 54757671
[(2R,3S,5R)-5-(4-fluorophenyl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 11247871
[(2R,3R,4R,5S)-3,4-bis[(4-chlorobenzoyl)oxy]-5-hydroxyoxolan-2-yl]methyl 4-chlorobenzoate
CID 165347928
[(2R,3S,5S)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate;[(2R,3S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate
CID 175673609

Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorobenzoyl)oxy-5-(5-methyl-3H-pyridin-1-ium-3-id-1-yl)oxolan-2-yl]methyl 4-chlorobenzoate;yttrium?
The IUPAC name of [3-(4-chlorobenzoyl)oxy-5-(5-methyl-3H-pyridin-1-ium-3-id-1-yl)oxolan-2-yl]methyl 4-chlorobenzoate;yttrium (CID 58618530) is [3-(4-chlorobenzoyl)oxy-5-(5-methyl-3H-pyridin-1-ium-3-id-1-yl)oxolan-2-yl]methyl 4-chlorobenzoate;yttrium.
What is the SMILES notation for [3-(4-chlorobenzoyl)oxy-5-(5-methyl-3H-pyridin-1-ium-3-id-1-yl)oxolan-2-yl]methyl 4-chlorobenzoate;yttrium?
The canonical SMILES for [3-(4-chlorobenzoyl)oxy-5-(5-methyl-3H-pyridin-1-ium-3-id-1-yl)oxolan-2-yl]methyl 4-chlorobenzoate;yttrium is Cc1c[c-]c[n+](C2CC(OC(=O)c3ccc(Cl)cc3)C(COC(=O)c3ccc(Cl)cc3)O2)c1.[Y].
What is the InChIKey of [3-(4-chlorobenzoyl)oxy-5-(5-methyl-3H-pyridin-1-ium-3-id-1-yl)oxolan-2-yl]methyl 4-chlorobenzoate;yttrium?
The InChIKey is RVEBXKNBAVBLFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2NO5.Y/c1-16-3-2-12-28(14-16)23-13-21(33-25(30)18-6-10-20(27)11-7-18)22(32-23)15-31-24(29)17-4-8-19(26)9-5-17;/h3-12,14,21-23H,13,15H2,1H3;.
What are the key properties of [3-(4-chlorobenzoyl)oxy-5-(5-methyl-3H-pyridin-1-ium-3-id-1-yl)oxolan-2-yl]methyl 4-chlorobenzoate;yttrium?
[3-(4-chlorobenzoyl)oxy-5-(5-methyl-3H-pyridin-1-ium-3-id-1-yl)oxolan-2-yl]methyl 4-chlorobenzoate;yttrium has a molecular weight of 575.26 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorobenzoyl)oxy-5-(5-methyl-3H-pyridin-1-ium-3-id-1-yl)oxolan-2-yl]methyl 4-chlorobenzoate;yttrium is sourced from PubChem (CID 58618530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).