4-(4-acetamido-2-hydroxyphenyl)-4-oxobutanoic acid

C12H13NO5 — CID 14910077

IUPAC4-(4-acetamido-2-hydroxyphenyl)-4-oxobutanoic acid
SMILESCC(=O)Nc1ccc(C(=O)CCC(=O)O)c(O)c1
InChIInChI=1S/C12H13NO5/c1-7(14)13-8-2-3-9(11(16)6-8)10(15)4-5-12(17)18/h2-3,6,16H,4-5H2,1H3,(H,13,14)(H,17,18)
InChIKeyOGOLNCPMYAYFBH-UHFFFAOYSA-N
MW251.24 g/mol
LogP1.40
Rot. Bonds5

About 4-(4-acetamido-2-hydroxyphenyl)-4-oxobutanoic acid

4-(4-acetamido-2-hydroxyphenyl)-4-oxobutanoic acid (PubChem CID 14910077) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is 4-(4-acetamido-2-hydroxyphenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-acetamido-2-hydroxyphenyl)-4-oxobutanoic acid
PubChem CID14910077
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Name4-(4-acetamido-2-hydroxyphenyl)-4-oxobutanoic acid
SMILESCC(=O)Nc1ccc(C(=O)CCC(=O)O)c(O)c1
InChIInChI=1S/C12H13NO5/c1-7(14)13-8-2-3-9(11(16)6-8)10(15)4-5-12(17)18/h2-3,6,16H,4-5H2,1H3,(H,13,14)(H,17,18)
InChIKeyOGOLNCPMYAYFBH-UHFFFAOYSA-N
XLogP1.40
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-butanoyl-3-hydroxyphenyl)acetamide;N-(4-butyl-3-hydroxyphenyl)acetamide
CID 67641008
4-(2-acetamidoethylcarbamoylamino)-2-hydroxybenzoic acid
CID 61203198
N-(4-benzoyl-3-hydroxyphenyl)acetamide
CID 611295
N-[3-hydroxy-4-(2-methylpropanoyl)phenyl]acetamide
CID 39334526
acetyl 4-acetamido-2-hydroxybenzoate
CID 88771409
N-[4-(acetamidocarbamoyl)-3-hydroxyphenyl]acetamide
CID 102522207
ethyl 4-acetamido-2-hydroxybenzoate
CID 11665741
4-(4,5-dichloro-2-hydroxyphenyl)-4-oxobutanoic acid
CID 82553941
4-(3-acetamidoanilino)-4-oxobutanoic acid
CID 825460
N-[3-hydroxy-4-(hydroxymethyl)phenyl]acetamide
CID 162349141
N-[4-(cyclohexanecarbonyl)-3-hydroxyphenyl]acetamide
CID 82044053
N-[4-[(E)-3-(dimethylamino)prop-2-enoyl]-3-hydroxyphenyl]acetamide
CID 30850442

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetamido-2-hydroxyphenyl)-4-oxobutanoic acid?
The IUPAC name of 4-(4-acetamido-2-hydroxyphenyl)-4-oxobutanoic acid (CID 14910077) is 4-(4-acetamido-2-hydroxyphenyl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-acetamido-2-hydroxyphenyl)-4-oxobutanoic acid?
The canonical SMILES for 4-(4-acetamido-2-hydroxyphenyl)-4-oxobutanoic acid is CC(=O)Nc1ccc(C(=O)CCC(=O)O)c(O)c1.
What is the InChIKey of 4-(4-acetamido-2-hydroxyphenyl)-4-oxobutanoic acid?
The InChIKey is OGOLNCPMYAYFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c1-7(14)13-8-2-3-9(11(16)6-8)10(15)4-5-12(17)18/h2-3,6,16H,4-5H2,1H3,(H,13,14)(H,17,18).
What are the key properties of 4-(4-acetamido-2-hydroxyphenyl)-4-oxobutanoic acid?
4-(4-acetamido-2-hydroxyphenyl)-4-oxobutanoic acid has a molecular weight of 251.24 g/mol, XLogP of 1.40, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetamido-2-hydroxyphenyl)-4-oxobutanoic acid is sourced from PubChem (CID 14910077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).