5-[5-(3,4-dichlorophenoxy)pentoxy]-4-oxo-6-prop-1-enylpyran-2-carboxylic acid

C20H20Cl2O6 — CID 91429603

IUPAC5-[5-(3,4-dichlorophenoxy)pentoxy]-4-oxo-6-prop-1-enylpyran-2-carboxylic acid
SMILESCC=Cc1oc(C(=O)O)cc(=O)c1OCCCCCOc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H20Cl2O6/c1-2-6-17-19(16(23)12-18(28-17)20(24)25)27-10-5-3-4-9-26-13-7-8-14(21)15(22)11-13/h2,6-8,11-12H,3-5,9-10H2,1H3,(H,24,25)
InChIKeyFHWFEEJJISOSEQ-UHFFFAOYSA-N
MW427.28 g/mol
LogP5.31
Rot. Bonds10

About 5-[5-(3,4-dichlorophenoxy)pentoxy]-4-oxo-6-prop-1-enylpyran-2-carboxylic acid

5-[5-(3,4-dichlorophenoxy)pentoxy]-4-oxo-6-prop-1-enylpyran-2-carboxylic acid (PubChem CID 91429603) has the molecular formula C20H20Cl2O6 and a molecular weight of 427.28 g/mol. Its IUPAC name is 5-[5-(3,4-dichlorophenoxy)pentoxy]-4-oxo-6-prop-1-enylpyran-2-carboxylic acid.

Molecular Properties

Compound Name5-[5-(3,4-dichlorophenoxy)pentoxy]-4-oxo-6-prop-1-enylpyran-2-carboxylic acid
PubChem CID91429603
Molecular FormulaC20H20Cl2O6
Molecular Weight427.28 g/mol
Exact Mass426.06
IUPAC Name5-[5-(3,4-dichlorophenoxy)pentoxy]-4-oxo-6-prop-1-enylpyran-2-carboxylic acid
SMILESCC=Cc1oc(C(=O)O)cc(=O)c1OCCCCCOc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H20Cl2O6/c1-2-6-17-19(16(23)12-18(28-17)20(24)25)27-10-5-3-4-9-26-13-7-8-14(21)15(22)11-13/h2,6-8,11-12H,3-5,9-10H2,1H3,(H,24,25)
InChIKeyFHWFEEJJISOSEQ-UHFFFAOYSA-N
XLogP5.31
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.28
LogP ≤ 55.31
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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Frequently Asked Questions

What is the IUPAC name of 5-[5-(3,4-dichlorophenoxy)pentoxy]-4-oxo-6-prop-1-enylpyran-2-carboxylic acid?
The IUPAC name of 5-[5-(3,4-dichlorophenoxy)pentoxy]-4-oxo-6-prop-1-enylpyran-2-carboxylic acid (CID 91429603) is 5-[5-(3,4-dichlorophenoxy)pentoxy]-4-oxo-6-prop-1-enylpyran-2-carboxylic acid.
What is the SMILES notation for 5-[5-(3,4-dichlorophenoxy)pentoxy]-4-oxo-6-prop-1-enylpyran-2-carboxylic acid?
The canonical SMILES for 5-[5-(3,4-dichlorophenoxy)pentoxy]-4-oxo-6-prop-1-enylpyran-2-carboxylic acid is CC=Cc1oc(C(=O)O)cc(=O)c1OCCCCCOc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 5-[5-(3,4-dichlorophenoxy)pentoxy]-4-oxo-6-prop-1-enylpyran-2-carboxylic acid?
The InChIKey is FHWFEEJJISOSEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2O6/c1-2-6-17-19(16(23)12-18(28-17)20(24)25)27-10-5-3-4-9-26-13-7-8-14(21)15(22)11-13/h2,6-8,11-12H,3-5,9-10H2,1H3,(H,24,25).
What are the key properties of 5-[5-(3,4-dichlorophenoxy)pentoxy]-4-oxo-6-prop-1-enylpyran-2-carboxylic acid?
5-[5-(3,4-dichlorophenoxy)pentoxy]-4-oxo-6-prop-1-enylpyran-2-carboxylic acid has a molecular weight of 427.28 g/mol, XLogP of 5.31, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(3,4-dichlorophenoxy)pentoxy]-4-oxo-6-prop-1-enylpyran-2-carboxylic acid is sourced from PubChem (CID 91429603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).