3-(2-acetamido-6-chloro-3-hydroxyphenyl)-3-cyclopropylpropanoic acid

C14H16ClNO4 — CID 117479334

IUPAC3-(2-acetamido-6-chloro-3-hydroxyphenyl)-3-cyclopropylpropanoic acid
SMILESCC(=O)Nc1c(O)ccc(Cl)c1C(CC(=O)O)C1CC1
InChIInChI=1S/C14H16ClNO4/c1-7(17)16-14-11(18)5-4-10(15)13(14)9(6-12(19)20)8-2-3-8/h4-5,8-9,18H,2-3,6H2,1H3,(H,16,17)(H,19,20)
InChIKeySVMUGEJRLUXEGM-UHFFFAOYSA-N
MW297.74 g/mol
LogP2.97
Rot. Bonds5

About 3-(2-acetamido-6-chloro-3-hydroxyphenyl)-3-cyclopropylpropanoic acid

3-(2-acetamido-6-chloro-3-hydroxyphenyl)-3-cyclopropylpropanoic acid (PubChem CID 117479334) has the molecular formula C14H16ClNO4 and a molecular weight of 297.74 g/mol. Its IUPAC name is 3-(2-acetamido-6-chloro-3-hydroxyphenyl)-3-cyclopropylpropanoic acid.

Molecular Properties

Compound Name3-(2-acetamido-6-chloro-3-hydroxyphenyl)-3-cyclopropylpropanoic acid
PubChem CID117479334
Molecular FormulaC14H16ClNO4
Molecular Weight297.74 g/mol
Exact Mass297.08
IUPAC Name3-(2-acetamido-6-chloro-3-hydroxyphenyl)-3-cyclopropylpropanoic acid
SMILESCC(=O)Nc1c(O)ccc(Cl)c1C(CC(=O)O)C1CC1
InChIInChI=1S/C14H16ClNO4/c1-7(17)16-14-11(18)5-4-10(15)13(14)9(6-12(19)20)8-2-3-8/h4-5,8-9,18H,2-3,6H2,1H3,(H,16,17)(H,19,20)
InChIKeySVMUGEJRLUXEGM-UHFFFAOYSA-N
XLogP2.97
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3-(6-chloro-2-methoxy-3-methylphenyl)-3-cyclopropylpropanoic acid
CID 117425288
3-(2-chloro-6-fluorophenyl)-3-cyclopropylpropanoic acid
CID 117358615
3-(2-bromo-6-chlorophenyl)-3-cyclopropylpropanoic acid
CID 117488697
3-cyclopropyl-3-(3-fluoro-6-hydroxy-2-methylphenyl)propanoic acid
CID 117348801
3-(3-chloro-2-methoxy-6-methylphenyl)-3-cyclopropylpropanoic acid
CID 117425303
3-(6-bromo-2,3-dihydroxyphenyl)-3-cyclopropylpropanoic acid
CID 117484779
methyl 2-(2-acetamido-6-chloro-3-hydroxyphenyl)-2-hydroxyacetate
CID 117436897
3-(4-chloro-2-hydroxy-3-methoxyphenyl)-3-cyclopropylpropanoic acid
CID 117429783
3-(2-acetamido-6-chloro-3-hydroxyphenyl)-3-methylbutanoic acid
CID 117460212
3-cyclopropyl-3-(4-hydroxy-3-methylphenyl)propanoic acid
CID 117314089
3-(3-chloro-2,5-difluoro-6-hydroxyphenyl)-3-cyclopropylpropanoic acid
CID 117443249
3-(3-chloro-2,6-difluoro-5-methylphenyl)-3-cyclopropylpropanoic acid
CID 117439156

Frequently Asked Questions

What is the IUPAC name of 3-(2-acetamido-6-chloro-3-hydroxyphenyl)-3-cyclopropylpropanoic acid?
The IUPAC name of 3-(2-acetamido-6-chloro-3-hydroxyphenyl)-3-cyclopropylpropanoic acid (CID 117479334) is 3-(2-acetamido-6-chloro-3-hydroxyphenyl)-3-cyclopropylpropanoic acid.
What is the SMILES notation for 3-(2-acetamido-6-chloro-3-hydroxyphenyl)-3-cyclopropylpropanoic acid?
The canonical SMILES for 3-(2-acetamido-6-chloro-3-hydroxyphenyl)-3-cyclopropylpropanoic acid is CC(=O)Nc1c(O)ccc(Cl)c1C(CC(=O)O)C1CC1.
What is the InChIKey of 3-(2-acetamido-6-chloro-3-hydroxyphenyl)-3-cyclopropylpropanoic acid?
The InChIKey is SVMUGEJRLUXEGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO4/c1-7(17)16-14-11(18)5-4-10(15)13(14)9(6-12(19)20)8-2-3-8/h4-5,8-9,18H,2-3,6H2,1H3,(H,16,17)(H,19,20).
What are the key properties of 3-(2-acetamido-6-chloro-3-hydroxyphenyl)-3-cyclopropylpropanoic acid?
3-(2-acetamido-6-chloro-3-hydroxyphenyl)-3-cyclopropylpropanoic acid has a molecular weight of 297.74 g/mol, XLogP of 2.97, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-acetamido-6-chloro-3-hydroxyphenyl)-3-cyclopropylpropanoic acid is sourced from PubChem (CID 117479334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).