3-(5-chloro-N-formyl-2-methoxyanilino)propanoic acid

C11H12ClNO4 — CID 20848120

IUPAC3-(5-chloro-N-formyl-2-methoxyanilino)propanoic acid
SMILESCOc1ccc(Cl)cc1N(C=O)CCC(=O)O
InChIInChI=1S/C11H12ClNO4/c1-17-10-3-2-8(12)6-9(10)13(7-14)5-4-11(15)16/h2-3,6-7H,4-5H2,1H3,(H,15,16)
InChIKeyAEXKQOREWWWPPQ-UHFFFAOYSA-N
MW257.67 g/mol
LogP1.79
Rot. Bonds6

About 3-(5-chloro-N-formyl-2-methoxyanilino)propanoic acid

3-(5-chloro-N-formyl-2-methoxyanilino)propanoic acid (PubChem CID 20848120) has the molecular formula C11H12ClNO4 and a molecular weight of 257.67 g/mol. Its IUPAC name is 3-(5-chloro-N-formyl-2-methoxyanilino)propanoic acid.

Molecular Properties

Compound Name3-(5-chloro-N-formyl-2-methoxyanilino)propanoic acid
PubChem CID20848120
Molecular FormulaC11H12ClNO4
Molecular Weight257.67 g/mol
Exact Mass257.05
IUPAC Name3-(5-chloro-N-formyl-2-methoxyanilino)propanoic acid
SMILESCOc1ccc(Cl)cc1N(C=O)CCC(=O)O
InChIInChI=1S/C11H12ClNO4/c1-17-10-3-2-8(12)6-9(10)13(7-14)5-4-11(15)16/h2-3,6-7H,4-5H2,1H3,(H,15,16)
InChIKeyAEXKQOREWWWPPQ-UHFFFAOYSA-N
XLogP1.79
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.67
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(5-chloro-N-formyl-2-methoxyanilino)butanoic acid
CID 20848146
3-[5-chloro-2-methoxy-N-(2-methylpropyl)anilino]propanoic acid
CID 82319286
3-[(5-chloro-2-methoxyphenyl)methyl-ethylamino]propanoic acid
CID 61010059
3-[5-chloro-N-(cyclopropanecarbonyl)-2-methoxyanilino]propanoic acid
CID 82321223
2-(5-chloro-N-formyl-2-methoxyanilino)-3-methylbutanoic acid
CID 20848097
N-[2-(N-acetyl-5-chloro-2-methoxyanilino)ethyl]pentanamide
CID 113060271
3-amino-N-(5-chloro-2-methoxyphenyl)-N-ethylpropanamide
CID 28795390
N'-(5-chloro-2-methoxyphenyl)-N'-ethylethane-1,2-diamine
CID 28772873
ethyl N-[2-(N-acetyl-5-chloro-2-methoxyanilino)ethyl]carbamate
CID 113060315
3-[(5-chloro-2-methoxyphenyl)methyl-cyclopropylamino]propanoic acid
CID 54925840
N-(5-chloro-2-methoxyphenyl)-N-methylcarbamoyl chloride
CID 115194462
5-(5-chloro-2-methoxyphenyl)pentanoic acid
CID 93186212

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-N-formyl-2-methoxyanilino)propanoic acid?
The IUPAC name of 3-(5-chloro-N-formyl-2-methoxyanilino)propanoic acid (CID 20848120) is 3-(5-chloro-N-formyl-2-methoxyanilino)propanoic acid.
What is the SMILES notation for 3-(5-chloro-N-formyl-2-methoxyanilino)propanoic acid?
The canonical SMILES for 3-(5-chloro-N-formyl-2-methoxyanilino)propanoic acid is COc1ccc(Cl)cc1N(C=O)CCC(=O)O.
What is the InChIKey of 3-(5-chloro-N-formyl-2-methoxyanilino)propanoic acid?
The InChIKey is AEXKQOREWWWPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO4/c1-17-10-3-2-8(12)6-9(10)13(7-14)5-4-11(15)16/h2-3,6-7H,4-5H2,1H3,(H,15,16).
What are the key properties of 3-(5-chloro-N-formyl-2-methoxyanilino)propanoic acid?
3-(5-chloro-N-formyl-2-methoxyanilino)propanoic acid has a molecular weight of 257.67 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-N-formyl-2-methoxyanilino)propanoic acid is sourced from PubChem (CID 20848120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).