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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(3-butylsulfanyl-2-hydroxypropoxy)-6-hydroxyphenyl]ethanone
CID 70530852
ethyl 2-[2-acetyl-3-[3-[2-acetyl-3-(2-ethoxy-2-oxoethoxy)phenoxy]-2-hydroxypropoxy]phenoxy]acetate
CID 3086909
N-[3-(3-cyclopentyl-2-hydroxypropoxy)phenyl]acetamide
CID 103160504
N-[3-(2-hydroxypropoxy)phenyl]acetamide
CID 65277606
1-[2-[2-hydroxy-3-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]propoxy]-6-methoxyphenyl]ethanone
CID 59385644
N-[3-(2-methylpropoxy)phenyl]acetamide
CID 23343374
1-[2-[(3,5-dibromophenyl)methoxy]-6-hydroxyphenyl]ethanone
CID 155588815
(E)-3-[3-(3,3-dimethylbutoxy)phenyl]prop-2-enoic acid
CID 94208108
N-[3-[(2-hydroxy-3-phenoxypropyl)amino]phenyl]acetamide
CID 23325745
1-[3-[(2S)-2-hydroxy-3-(2,4,4-trimethylpentan-2-ylamino)propoxy]phenyl]ethanone
CID 26002455
3-[(2S)-2-hydroxy-3-methoxypropoxy]benzoic acid
CID 93020031
(E)-3-[3-[3-(4-acetyl-3-hydroxy-2-methylphenoxy)propoxy]phenyl]prop-2-enoic acid
CID 13019326

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).