4-[3-[3-(2-acetyl-3-hydroxyphenoxy)-2-hydroxypropoxy]anilino]oxy-4-oxobut-2-enoic acid

C21H21NO9 — CID 173424373

IUPAC4-[3-[3-(2-acetyl-3-hydroxyphenoxy)-2-hydroxypropoxy]anilino]oxy-4-oxobut-2-enoic acid
SMILESCC(=O)c1c(O)cccc1OCC(O)COc1cccc(NOC(=O)C=CC(=O)O)c1
InChIInChI=1S/C21H21NO9/c1-13(23)21-17(25)6-3-7-18(21)30-12-15(24)11-29-16-5-2-4-14(10-16)22-31-20(28)9-8-19(26)27/h2-10,15,22,24-25H,11-12H2,1H3,(H,26,27)
InChIKeyZNVAQQXCWNYELN-UHFFFAOYSA-N
MW431.40 g/mol
LogP1.92
Rot. Bonds11

About 4-[3-[3-(2-acetyl-3-hydroxyphenoxy)-2-hydroxypropoxy]anilino]oxy-4-oxobut-2-enoic acid

4-[3-[3-(2-acetyl-3-hydroxyphenoxy)-2-hydroxypropoxy]anilino]oxy-4-oxobut-2-enoic acid (PubChem CID 173424373) has the molecular formula C21H21NO9 and a molecular weight of 431.40 g/mol. Its IUPAC name is 4-[3-[3-(2-acetyl-3-hydroxyphenoxy)-2-hydroxypropoxy]anilino]oxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[3-[3-(2-acetyl-3-hydroxyphenoxy)-2-hydroxypropoxy]anilino]oxy-4-oxobut-2-enoic acid
PubChem CID173424373
Molecular FormulaC21H21NO9
Molecular Weight431.40 g/mol
Exact Mass431.12
IUPAC Name4-[3-[3-(2-acetyl-3-hydroxyphenoxy)-2-hydroxypropoxy]anilino]oxy-4-oxobut-2-enoic acid
SMILESCC(=O)c1c(O)cccc1OCC(O)COc1cccc(NOC(=O)C=CC(=O)O)c1
InChIInChI=1S/C21H21NO9/c1-13(23)21-17(25)6-3-7-18(21)30-12-15(24)11-29-16-5-2-4-14(10-16)22-31-20(28)9-8-19(26)27/h2-10,15,22,24-25H,11-12H2,1H3,(H,26,27)
InChIKeyZNVAQQXCWNYELN-UHFFFAOYSA-N
XLogP1.92
TPSA151.62 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.40
LogP ≤ 51.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(2-acetyl-3-hydroxyphenoxy)-2-hydroxypropoxy]anilino]oxy-4-oxobut-2-enoic acid?
The IUPAC name of 4-[3-[3-(2-acetyl-3-hydroxyphenoxy)-2-hydroxypropoxy]anilino]oxy-4-oxobut-2-enoic acid (CID 173424373) is 4-[3-[3-(2-acetyl-3-hydroxyphenoxy)-2-hydroxypropoxy]anilino]oxy-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[3-[3-(2-acetyl-3-hydroxyphenoxy)-2-hydroxypropoxy]anilino]oxy-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[3-[3-(2-acetyl-3-hydroxyphenoxy)-2-hydroxypropoxy]anilino]oxy-4-oxobut-2-enoic acid is CC(=O)c1c(O)cccc1OCC(O)COc1cccc(NOC(=O)C=CC(=O)O)c1.
What is the InChIKey of 4-[3-[3-(2-acetyl-3-hydroxyphenoxy)-2-hydroxypropoxy]anilino]oxy-4-oxobut-2-enoic acid?
The InChIKey is ZNVAQQXCWNYELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO9/c1-13(23)21-17(25)6-3-7-18(21)30-12-15(24)11-29-16-5-2-4-14(10-16)22-31-20(28)9-8-19(26)27/h2-10,15,22,24-25H,11-12H2,1H3,(H,26,27).
What are the key properties of 4-[3-[3-(2-acetyl-3-hydroxyphenoxy)-2-hydroxypropoxy]anilino]oxy-4-oxobut-2-enoic acid?
4-[3-[3-(2-acetyl-3-hydroxyphenoxy)-2-hydroxypropoxy]anilino]oxy-4-oxobut-2-enoic acid has a molecular weight of 431.40 g/mol, XLogP of 1.92, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(2-acetyl-3-hydroxyphenoxy)-2-hydroxypropoxy]anilino]oxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 173424373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).