3-(3-acetyl-4-chlorophenyl)-2,3-dihydroxypropanoic acid

C11H11ClO5 — CID 170824279

IUPAC3-(3-acetyl-4-chlorophenyl)-2,3-dihydroxypropanoic acid
SMILESCC(=O)c1cc(C(O)C(O)C(=O)O)ccc1Cl
InChIInChI=1S/C11H11ClO5/c1-5(13)7-4-6(2-3-8(7)12)9(14)10(15)11(16)17/h2-4,9-10,14-15H,1H3,(H,16,17)
InChIKeyJPNGIKZSVOQQNI-UHFFFAOYSA-N
MW258.66 g/mol
LogP1.02
Rot. Bonds4

About 3-(3-acetyl-4-chlorophenyl)-2,3-dihydroxypropanoic acid

3-(3-acetyl-4-chlorophenyl)-2,3-dihydroxypropanoic acid (PubChem CID 170824279) has the molecular formula C11H11ClO5 and a molecular weight of 258.66 g/mol. Its IUPAC name is 3-(3-acetyl-4-chlorophenyl)-2,3-dihydroxypropanoic acid.

Molecular Properties

Compound Name3-(3-acetyl-4-chlorophenyl)-2,3-dihydroxypropanoic acid
PubChem CID170824279
Molecular FormulaC11H11ClO5
Molecular Weight258.66 g/mol
Exact Mass258.03
IUPAC Name3-(3-acetyl-4-chlorophenyl)-2,3-dihydroxypropanoic acid
SMILESCC(=O)c1cc(C(O)C(O)C(=O)O)ccc1Cl
InChIInChI=1S/C11H11ClO5/c1-5(13)7-4-6(2-3-8(7)12)9(14)10(15)11(16)17/h2-4,9-10,14-15H,1H3,(H,16,17)
InChIKeyJPNGIKZSVOQQNI-UHFFFAOYSA-N
XLogP1.02
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.66
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-acetyl-3-chlorophenyl)-2,3-dihydroxypropanoic acid
CID 170824284
3-(4-chloro-3-fluorophenyl)-2,3-dihydroxypropanoic acid
CID 170823555
1-(2-chloro-5-propan-2-ylphenyl)ethanone
CID 83988508
3-[4-chloro-3-(chloromethyl)phenyl]-2,3-dihydroxypropanoic acid
CID 170823809
1-[2-chloro-5-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]ethanone
CID 171874414
1-[5-(4-amino-1,2-dihydroxybutyl)-2-chlorophenyl]ethanone
CID 171881579
1-[5-(4-bromo-1,2-dihydroxybutyl)-2-chlorophenyl]ethanone
CID 171892331
5-(2-carboxy-1,2-dihydroxyethyl)-2-fluorobenzoic acid
CID 170824217
(3R,4S)-4-(3-chloro-4-fluorophenyl)-3,4-dihydroxybutan-2-one
CID 101434989
3-(3-chloro-4-cyanophenyl)-2,3-dihydroxypropanoic acid
CID 170823995
1-(2,5-dichlorophenyl)ethanone;ethane
CID 145081107
benzyl N-[3-(3-acetyl-4-chlorophenyl)-2,3-dihydroxypropyl]carbamate
CID 171856244

Frequently Asked Questions

What is the IUPAC name of 3-(3-acetyl-4-chlorophenyl)-2,3-dihydroxypropanoic acid?
The IUPAC name of 3-(3-acetyl-4-chlorophenyl)-2,3-dihydroxypropanoic acid (CID 170824279) is 3-(3-acetyl-4-chlorophenyl)-2,3-dihydroxypropanoic acid.
What is the SMILES notation for 3-(3-acetyl-4-chlorophenyl)-2,3-dihydroxypropanoic acid?
The canonical SMILES for 3-(3-acetyl-4-chlorophenyl)-2,3-dihydroxypropanoic acid is CC(=O)c1cc(C(O)C(O)C(=O)O)ccc1Cl.
What is the InChIKey of 3-(3-acetyl-4-chlorophenyl)-2,3-dihydroxypropanoic acid?
The InChIKey is JPNGIKZSVOQQNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO5/c1-5(13)7-4-6(2-3-8(7)12)9(14)10(15)11(16)17/h2-4,9-10,14-15H,1H3,(H,16,17).
What are the key properties of 3-(3-acetyl-4-chlorophenyl)-2,3-dihydroxypropanoic acid?
3-(3-acetyl-4-chlorophenyl)-2,3-dihydroxypropanoic acid has a molecular weight of 258.66 g/mol, XLogP of 1.02, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-acetyl-4-chlorophenyl)-2,3-dihydroxypropanoic acid is sourced from PubChem (CID 170824279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).