2-(chloromethyl)-5-[(4-chlorophenyl)methoxy]pyran-4-one

C13H10Cl2O3 — CID 82063981

IUPAC2-(chloromethyl)-5-[(4-chlorophenyl)methoxy]pyran-4-one
SMILESO=c1cc(CCl)occ1OCc1ccc(Cl)cc1
InChIInChI=1S/C13H10Cl2O3/c14-6-11-5-12(16)13(8-17-11)18-7-9-1-3-10(15)4-2-9/h1-5,8H,6-7H2
InChIKeySKYYEZGJRILXTR-UHFFFAOYSA-N
MW285.13 g/mol
LogP3.61
Rot. Bonds4

About 2-(chloromethyl)-5-[(4-chlorophenyl)methoxy]pyran-4-one

2-(chloromethyl)-5-[(4-chlorophenyl)methoxy]pyran-4-one (PubChem CID 82063981) has the molecular formula C13H10Cl2O3 and a molecular weight of 285.13 g/mol. Its IUPAC name is 2-(chloromethyl)-5-[(4-chlorophenyl)methoxy]pyran-4-one.

Molecular Properties

Compound Name2-(chloromethyl)-5-[(4-chlorophenyl)methoxy]pyran-4-one
PubChem CID82063981
Molecular FormulaC13H10Cl2O3
Molecular Weight285.13 g/mol
Exact Mass284.00
IUPAC Name2-(chloromethyl)-5-[(4-chlorophenyl)methoxy]pyran-4-one
SMILESO=c1cc(CCl)occ1OCc1ccc(Cl)cc1
InChIInChI=1S/C13H10Cl2O3/c14-6-11-5-12(16)13(8-17-11)18-7-9-1-3-10(15)4-2-9/h1-5,8H,6-7H2
InChIKeySKYYEZGJRILXTR-UHFFFAOYSA-N
XLogP3.61
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.13
LogP ≤ 53.61
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

2-[(4-chlorophenyl)sulfanylmethyl]-5-[(4-methoxyphenyl)methoxy]pyran-4-one
CID 138542850
(4-oxo-5-phenylmethoxypyran-2-yl)methyl 4-chlorobenzenesulfonate
CID 84563806
2-(chloromethyl)-5-ethoxypyran-4-one
CID 82063995
5-[(4-chlorophenyl)methoxy]-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]pyran-4-one
CID 16810514
2-(aminomethyl)-5-[(3-chlorophenyl)methoxy]pyran-4-one
CID 82064016
2-(4-acetylpiperazine-1-carbonyl)-5-[(4-chlorophenyl)methoxy]pyran-4-one
CID 42227134
5-[(4-chlorophenyl)methoxy]-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]pyran-4-one
CID 16803006
2-(chloromethyl)-5-[2-(dimethylamino)ethoxy]pyran-4-one
CID 82064006
2-(chloromethyl)-5-heptoxypyran-4-one
CID 82063996
5-[(4-chlorophenyl)methoxy]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-oxopyran-2-carboxamide
CID 42227129
[5-[(4-methylsulfonylphenyl)methoxy]-4-oxopyran-2-yl]methyl methanesulfonate
CID 155126037
2-(aminomethyl)-5-[3-(4-chlorophenoxy)propoxy]pyran-4-one
CID 82064039

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-5-[(4-chlorophenyl)methoxy]pyran-4-one?
The IUPAC name of 2-(chloromethyl)-5-[(4-chlorophenyl)methoxy]pyran-4-one (CID 82063981) is 2-(chloromethyl)-5-[(4-chlorophenyl)methoxy]pyran-4-one.
What is the SMILES notation for 2-(chloromethyl)-5-[(4-chlorophenyl)methoxy]pyran-4-one?
The canonical SMILES for 2-(chloromethyl)-5-[(4-chlorophenyl)methoxy]pyran-4-one is O=c1cc(CCl)occ1OCc1ccc(Cl)cc1.
What is the InChIKey of 2-(chloromethyl)-5-[(4-chlorophenyl)methoxy]pyran-4-one?
The InChIKey is SKYYEZGJRILXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2O3/c14-6-11-5-12(16)13(8-17-11)18-7-9-1-3-10(15)4-2-9/h1-5,8H,6-7H2.
What are the key properties of 2-(chloromethyl)-5-[(4-chlorophenyl)methoxy]pyran-4-one?
2-(chloromethyl)-5-[(4-chlorophenyl)methoxy]pyran-4-one has a molecular weight of 285.13 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-[(4-chlorophenyl)methoxy]pyran-4-one is sourced from PubChem (CID 82063981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).