4-(2-acetamido-6-chloro-3-methoxyphenyl)butanoic acid

C13H16ClNO4 — CID 117460217

IUPAC4-(2-acetamido-6-chloro-3-methoxyphenyl)butanoic acid
SMILESCOc1ccc(Cl)c(CCCC(=O)O)c1NC(C)=O
InChIInChI=1S/C13H16ClNO4/c1-8(16)15-13-9(4-3-5-12(17)18)10(14)6-7-11(13)19-2/h6-7H,3-5H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyMPVQSCWWMOOPMN-UHFFFAOYSA-N
MW285.73 g/mol
LogP2.71
Rot. Bonds6

About 4-(2-acetamido-6-chloro-3-methoxyphenyl)butanoic acid

4-(2-acetamido-6-chloro-3-methoxyphenyl)butanoic acid (PubChem CID 117460217) has the molecular formula C13H16ClNO4 and a molecular weight of 285.73 g/mol. Its IUPAC name is 4-(2-acetamido-6-chloro-3-methoxyphenyl)butanoic acid.

Molecular Properties

Compound Name4-(2-acetamido-6-chloro-3-methoxyphenyl)butanoic acid
PubChem CID117460217
Molecular FormulaC13H16ClNO4
Molecular Weight285.73 g/mol
Exact Mass285.08
IUPAC Name4-(2-acetamido-6-chloro-3-methoxyphenyl)butanoic acid
SMILESCOc1ccc(Cl)c(CCCC(=O)O)c1NC(C)=O
InChIInChI=1S/C13H16ClNO4/c1-8(16)15-13-9(4-3-5-12(17)18)10(14)6-7-11(13)19-2/h6-7H,3-5H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyMPVQSCWWMOOPMN-UHFFFAOYSA-N
XLogP2.71
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-chloro-2-(3-hydroxypropyl)-6-methoxyphenyl]acetamide
CID 117397884
3-(2-acetamido-6-chloro-3-methoxyphenyl)-2,2-dimethylpropanoic acid
CID 117482668
4-(4-chloro-3-methoxyphenyl)butanoic acid
CID 83710715
3-(2-acetamido-3-methoxyphenyl)propanoic acid
CID 105498839
4-(5-chloro-2-hydroxy-3-methoxy-6-methylphenyl)butanoic acid
CID 117400546
4-(5-chloro-2-ethyl-4-methoxyphenyl)butanoic acid
CID 117395261
4-(4-chloro-2-hydroxy-3-methoxyphenyl)butanoic acid
CID 117363741
4-(2-chloro-3,4-dimethoxy-6-methylphenyl)butanoic acid
CID 117434529
N-[2-(1-aminocyclopentyl)-3-chloro-6-methoxyphenyl]acetamide
CID 117454668
N-[3-bromo-6-methoxy-2-(3-oxopropyl)phenyl]acetamide
CID 117483193
4-(2-chloro-3-fluoro-6-hydroxy-5-methoxyphenyl)butanoic acid
CID 117411352
4-[2,3-dimethoxy-6-(trifluoromethyl)phenyl]butanoic acid
CID 117471835

Frequently Asked Questions

What is the IUPAC name of 4-(2-acetamido-6-chloro-3-methoxyphenyl)butanoic acid?
The IUPAC name of 4-(2-acetamido-6-chloro-3-methoxyphenyl)butanoic acid (CID 117460217) is 4-(2-acetamido-6-chloro-3-methoxyphenyl)butanoic acid.
What is the SMILES notation for 4-(2-acetamido-6-chloro-3-methoxyphenyl)butanoic acid?
The canonical SMILES for 4-(2-acetamido-6-chloro-3-methoxyphenyl)butanoic acid is COc1ccc(Cl)c(CCCC(=O)O)c1NC(C)=O.
What is the InChIKey of 4-(2-acetamido-6-chloro-3-methoxyphenyl)butanoic acid?
The InChIKey is MPVQSCWWMOOPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4/c1-8(16)15-13-9(4-3-5-12(17)18)10(14)6-7-11(13)19-2/h6-7H,3-5H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 4-(2-acetamido-6-chloro-3-methoxyphenyl)butanoic acid?
4-(2-acetamido-6-chloro-3-methoxyphenyl)butanoic acid has a molecular weight of 285.73 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-acetamido-6-chloro-3-methoxyphenyl)butanoic acid is sourced from PubChem (CID 117460217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).