3-[1-(4-chlorophenyl)prop-1-enylamino]oxypropanoic acid

C12H14ClNO3 — CID 57055646

IUPAC3-[1-(4-chlorophenyl)prop-1-enylamino]oxypropanoic acid
SMILESCC=C(NOCCC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C12H14ClNO3/c1-2-11(14-17-8-7-12(15)16)9-3-5-10(13)6-4-9/h2-6,14H,7-8H2,1H3,(H,15,16)
InChIKeyDFYZEIBZQZBWEY-UHFFFAOYSA-N
MW255.70 g/mol
LogP2.70
Rot. Bonds6

About 3-[1-(4-chlorophenyl)prop-1-enylamino]oxypropanoic acid

3-[1-(4-chlorophenyl)prop-1-enylamino]oxypropanoic acid (PubChem CID 57055646) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is 3-[1-(4-chlorophenyl)prop-1-enylamino]oxypropanoic acid.

Molecular Properties

Compound Name3-[1-(4-chlorophenyl)prop-1-enylamino]oxypropanoic acid
PubChem CID57055646
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC Name3-[1-(4-chlorophenyl)prop-1-enylamino]oxypropanoic acid
SMILESCC=C(NOCCC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C12H14ClNO3/c1-2-11(14-17-8-7-12(15)16)9-3-5-10(13)6-4-9/h2-6,14H,7-8H2,1H3,(H,15,16)
InChIKeyDFYZEIBZQZBWEY-UHFFFAOYSA-N
XLogP2.70
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(4-chlorophenyl)-5-oxo-2H-1,2-oxazole-4-carboxylate
CID 22334912
2-(2-Chlorobenzylaminooxymethyl)-2-methylpropanoic acid
CID 14650290
Methyl 2-[1-(4-chlorophenyl)ethenylamino]oxyacetate
CID 57056971
3-[1-(4-Chlorophenyl)ethenylamino]oxypropanamide
CID 57068035
2-[1-(4-Chlorophenyl)ethenylamino]oxyacetic acid
CID 57101882
4-[4-(4-Chlorophenyl)phenyl]-4-(methoxyamino)but-3-enoic acid
CID 57107046
2-[1-(4-Chlorophenyl)ethenylamino]oxypropanoic acid
CID 57126545
3-(4-Chlorophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 57143366
3-[1-(4-Chlorophenyl)ethenylamino]oxypropanoic acid
CID 57171435
[1-(4-Chlorophenyl)ethenylamino] acetate
CID 57179071
1-(4-chlorophenyl)-N-methoxyethenamine
CID 57258971
2-[1-(2,4-Dichlorophenyl)ethenylamino]oxyacetic acid
CID 57301686

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chlorophenyl)prop-1-enylamino]oxypropanoic acid?
The IUPAC name of 3-[1-(4-chlorophenyl)prop-1-enylamino]oxypropanoic acid (CID 57055646) is 3-[1-(4-chlorophenyl)prop-1-enylamino]oxypropanoic acid.
What is the SMILES notation for 3-[1-(4-chlorophenyl)prop-1-enylamino]oxypropanoic acid?
The canonical SMILES for 3-[1-(4-chlorophenyl)prop-1-enylamino]oxypropanoic acid is CC=C(NOCCC(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of 3-[1-(4-chlorophenyl)prop-1-enylamino]oxypropanoic acid?
The InChIKey is DFYZEIBZQZBWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3/c1-2-11(14-17-8-7-12(15)16)9-3-5-10(13)6-4-9/h2-6,14H,7-8H2,1H3,(H,15,16).
What are the key properties of 3-[1-(4-chlorophenyl)prop-1-enylamino]oxypropanoic acid?
3-[1-(4-chlorophenyl)prop-1-enylamino]oxypropanoic acid has a molecular weight of 255.70 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chlorophenyl)prop-1-enylamino]oxypropanoic acid is sourced from PubChem (CID 57055646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).