2-[2,3-dichloro-4-(5-ethoxy-4-ethoxycarbonyl-2-ethyl-5-oxopentanoyl)phenoxy]acetic acid

C20H24Cl2O8 — CID 10766508

IUPAC2-[2,3-dichloro-4-(5-ethoxy-4-ethoxycarbonyl-2-ethyl-5-oxopentanoyl)phenoxy]acetic acid
SMILESCCOC(=O)C(CC(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl)C(=O)OCC
InChIInChI=1S/C20H24Cl2O8/c1-4-11(9-13(19(26)28-5-2)20(27)29-6-3)18(25)12-7-8-14(17(22)16(12)21)30-10-15(23)24/h7-8,11,13H,4-6,9-10H2,1-3H3,(H,23,24)
InChIKeyYADRTPJTKIHWEV-UHFFFAOYSA-N
MW463.31 g/mol
LogP3.80
Rot. Bonds12

About 2-[2,3-dichloro-4-(5-ethoxy-4-ethoxycarbonyl-2-ethyl-5-oxopentanoyl)phenoxy]acetic acid

2-[2,3-dichloro-4-(5-ethoxy-4-ethoxycarbonyl-2-ethyl-5-oxopentanoyl)phenoxy]acetic acid (PubChem CID 10766508) has the molecular formula C20H24Cl2O8 and a molecular weight of 463.31 g/mol. Its IUPAC name is 2-[2,3-dichloro-4-(5-ethoxy-4-ethoxycarbonyl-2-ethyl-5-oxopentanoyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2,3-dichloro-4-(5-ethoxy-4-ethoxycarbonyl-2-ethyl-5-oxopentanoyl)phenoxy]acetic acid
PubChem CID10766508
Molecular FormulaC20H24Cl2O8
Molecular Weight463.31 g/mol
Exact Mass462.08
IUPAC Name2-[2,3-dichloro-4-(5-ethoxy-4-ethoxycarbonyl-2-ethyl-5-oxopentanoyl)phenoxy]acetic acid
SMILESCCOC(=O)C(CC(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl)C(=O)OCC
InChIInChI=1S/C20H24Cl2O8/c1-4-11(9-13(19(26)28-5-2)20(27)29-6-3)18(25)12-7-8-14(17(22)16(12)21)30-10-15(23)24/h7-8,11,13H,4-6,9-10H2,1-3H3,(H,23,24)
InChIKeyYADRTPJTKIHWEV-UHFFFAOYSA-N
XLogP3.80
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.31
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2,3-dichloro-4-(5-ethoxy-4-ethoxycarbonyl-2-ethyl-5-oxopentanoyl)phenoxy]acetic acid?
The IUPAC name of 2-[2,3-dichloro-4-(5-ethoxy-4-ethoxycarbonyl-2-ethyl-5-oxopentanoyl)phenoxy]acetic acid (CID 10766508) is 2-[2,3-dichloro-4-(5-ethoxy-4-ethoxycarbonyl-2-ethyl-5-oxopentanoyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[2,3-dichloro-4-(5-ethoxy-4-ethoxycarbonyl-2-ethyl-5-oxopentanoyl)phenoxy]acetic acid?
The canonical SMILES for 2-[2,3-dichloro-4-(5-ethoxy-4-ethoxycarbonyl-2-ethyl-5-oxopentanoyl)phenoxy]acetic acid is CCOC(=O)C(CC(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl)C(=O)OCC.
What is the InChIKey of 2-[2,3-dichloro-4-(5-ethoxy-4-ethoxycarbonyl-2-ethyl-5-oxopentanoyl)phenoxy]acetic acid?
The InChIKey is YADRTPJTKIHWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Cl2O8/c1-4-11(9-13(19(26)28-5-2)20(27)29-6-3)18(25)12-7-8-14(17(22)16(12)21)30-10-15(23)24/h7-8,11,13H,4-6,9-10H2,1-3H3,(H,23,24).
What are the key properties of 2-[2,3-dichloro-4-(5-ethoxy-4-ethoxycarbonyl-2-ethyl-5-oxopentanoyl)phenoxy]acetic acid?
2-[2,3-dichloro-4-(5-ethoxy-4-ethoxycarbonyl-2-ethyl-5-oxopentanoyl)phenoxy]acetic acid has a molecular weight of 463.31 g/mol, XLogP of 3.80, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-dichloro-4-(5-ethoxy-4-ethoxycarbonyl-2-ethyl-5-oxopentanoyl)phenoxy]acetic acid is sourced from PubChem (CID 10766508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).