5-[5-(4-chlorophenoxy)pentoxy]-2-(hydroxymethyl)pyran-4-one

C17H19ClO5 — CID 10193473

IUPAC5-[5-(4-chlorophenoxy)pentoxy]-2-(hydroxymethyl)pyran-4-one
SMILESO=c1cc(CO)occ1OCCCCCOc1ccc(Cl)cc1
InChIInChI=1S/C17H19ClO5/c18-13-4-6-14(7-5-13)21-8-2-1-3-9-22-17-12-23-15(11-19)10-16(17)20/h4-7,10,12,19H,1-3,8-9,11H2
InChIKeyZREPZXAHSQCJOX-UHFFFAOYSA-N
MW338.79 g/mol
LogP3.41
Rot. Bonds9

About 5-[5-(4-chlorophenoxy)pentoxy]-2-(hydroxymethyl)pyran-4-one

5-[5-(4-chlorophenoxy)pentoxy]-2-(hydroxymethyl)pyran-4-one (PubChem CID 10193473) has the molecular formula C17H19ClO5 and a molecular weight of 338.79 g/mol. Its IUPAC name is 5-[5-(4-chlorophenoxy)pentoxy]-2-(hydroxymethyl)pyran-4-one.

Molecular Properties

Compound Name5-[5-(4-chlorophenoxy)pentoxy]-2-(hydroxymethyl)pyran-4-one
PubChem CID10193473
Molecular FormulaC17H19ClO5
Molecular Weight338.79 g/mol
Exact Mass338.09
IUPAC Name5-[5-(4-chlorophenoxy)pentoxy]-2-(hydroxymethyl)pyran-4-one
SMILESO=c1cc(CO)occ1OCCCCCOc1ccc(Cl)cc1
InChIInChI=1S/C17H19ClO5/c18-13-4-6-14(7-5-13)21-8-2-1-3-9-22-17-12-23-15(11-19)10-16(17)20/h4-7,10,12,19H,1-3,8-9,11H2
InChIKeyZREPZXAHSQCJOX-UHFFFAOYSA-N
XLogP3.41
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.79
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[5-(3-chlorophenoxy)pentoxy]-2-(hydroxymethyl)pyran-4-one
CID 10193472
2-(aminomethyl)-5-[3-(4-chlorophenoxy)propoxy]pyran-4-one
CID 82064039
5-butoxy-2-(hydroxymethyl)pyran-4-one
CID 14749913
2-(hydroxymethyl)-5-[5-(2-propylphenoxy)pentoxy]pyran-4-one
CID 10308881
2-(chloromethyl)-5-heptoxypyran-4-one
CID 82063996
2-(chloromethyl)-5-[(4-chlorophenyl)methoxy]pyran-4-one
CID 82063981
2-(hydroxymethyl)-5-[(2-methylphenyl)methoxy]pyran-4-one
CID 71683737
2-(hydroxymethyl)-5-[2-(oxolan-2-yl)ethoxy]pyran-4-one
CID 79873018
4-[[5-[5-(7-chloroquinolin-2-yl)oxypentoxy]-4-oxopyran-2-yl]methyl]piperazine-1-carboxylic acid
CID 87668157
5-[4-(3,4-dichlorophenoxy)butoxy]-4-oxopyran-2-carboxylic acid;5-[5-(3,4-dichloro-2-propylphenoxy)pentoxy]-4-oxopyran-2-carboxylic acid
CID 161314082
5-(4-chlorophenoxy)pentanoate
CID 7037411
5-chloro-2-[2-(4-chlorophenoxy)ethoxy]aniline
CID 39418964

Frequently Asked Questions

What is the IUPAC name of 5-[5-(4-chlorophenoxy)pentoxy]-2-(hydroxymethyl)pyran-4-one?
The IUPAC name of 5-[5-(4-chlorophenoxy)pentoxy]-2-(hydroxymethyl)pyran-4-one (CID 10193473) is 5-[5-(4-chlorophenoxy)pentoxy]-2-(hydroxymethyl)pyran-4-one.
What is the SMILES notation for 5-[5-(4-chlorophenoxy)pentoxy]-2-(hydroxymethyl)pyran-4-one?
The canonical SMILES for 5-[5-(4-chlorophenoxy)pentoxy]-2-(hydroxymethyl)pyran-4-one is O=c1cc(CO)occ1OCCCCCOc1ccc(Cl)cc1.
What is the InChIKey of 5-[5-(4-chlorophenoxy)pentoxy]-2-(hydroxymethyl)pyran-4-one?
The InChIKey is ZREPZXAHSQCJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClO5/c18-13-4-6-14(7-5-13)21-8-2-1-3-9-22-17-12-23-15(11-19)10-16(17)20/h4-7,10,12,19H,1-3,8-9,11H2.
What are the key properties of 5-[5-(4-chlorophenoxy)pentoxy]-2-(hydroxymethyl)pyran-4-one?
5-[5-(4-chlorophenoxy)pentoxy]-2-(hydroxymethyl)pyran-4-one has a molecular weight of 338.79 g/mol, XLogP of 3.41, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(4-chlorophenoxy)pentoxy]-2-(hydroxymethyl)pyran-4-one is sourced from PubChem (CID 10193473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).