2-[4-[(3-acetylphenyl)iminomethyl]phenoxy]propanoic acid

C18H17NO4 — CID 44714907

IUPAC2-[4-[(3-acetylphenyl)iminomethyl]phenoxy]propanoic acid
SMILESCC(=O)c1cccc(/N=C/c2ccc(OC(C)C(=O)O)cc2)c1
InChIInChI=1S/C18H17NO4/c1-12(20)15-4-3-5-16(10-15)19-11-14-6-8-17(9-7-14)23-13(2)18(21)22/h3-11,13H,1-2H3,(H,21,22)/b19-11+
InChIKeyLJDFBNXNFQJNDF-YBFXNURJSA-N
MW311.34 g/mol
LogP3.49
Rot. Bonds6

About 2-[4-[(3-acetylphenyl)iminomethyl]phenoxy]propanoic acid

2-[4-[(3-acetylphenyl)iminomethyl]phenoxy]propanoic acid (PubChem CID 44714907) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is 2-[4-[(3-acetylphenyl)iminomethyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[4-[(3-acetylphenyl)iminomethyl]phenoxy]propanoic acid
PubChem CID44714907
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name2-[4-[(3-acetylphenyl)iminomethyl]phenoxy]propanoic acid
SMILESCC(=O)c1cccc(/N=C/c2ccc(OC(C)C(=O)O)cc2)c1
InChIInChI=1S/C18H17NO4/c1-12(20)15-4-3-5-16(10-15)19-11-14-6-8-17(9-7-14)23-13(2)18(21)22/h3-11,13H,1-2H3,(H,21,22)/b19-11+
InChIKeyLJDFBNXNFQJNDF-YBFXNURJSA-N
XLogP3.49
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[3-[[4-[(3-acetylphenyl)iminomethyl]phenyl]methylideneamino]phenyl]ethanone
CID 1272171
1-[3-[(4-hydroxyphenyl)methylideneamino]phenyl]ethanone
CID 135406080
1-[3-[[4-(dimethylamino)phenyl]methylideneamino]phenyl]ethanone
CID 831103
1-[3-[(4-hydroxy-3-iodophenyl)methylideneamino]phenyl]ethanone
CID 137151967
1-[3-[(2-hydroxy-5-methoxyphenyl)methylideneamino]phenyl]ethanone
CID 135595395
1-[3-[(2,5-dimethoxyphenyl)methylideneamino]phenyl]ethanone
CID 874944
(2R)-2-[4-[(3-chlorophenyl)iminomethyl]-2-methoxyphenoxy]propanoic acid
CID 126017797
(2S)-2-[2-methoxy-4-[(3-methylphenyl)iminomethyl]phenoxy]propanoic acid
CID 126025365
2-[4-[(diaminomethylidenehydrazinylidene)methyl]phenoxy]propanoic acid
CID 168591032
1-[3-[(2-ethoxyphenyl)methylideneamino]phenyl]ethanone
CID 693758
2-[4-[(E)-(pyridine-3-carbonylhydrazinylidene)methyl]phenoxy]propanoic acid
CID 44714938
propan-2-yl 2-[4-[(3-hydroxyphenyl)iminomethyl]phenoxy]acetate
CID 126195598

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-acetylphenyl)iminomethyl]phenoxy]propanoic acid?
The IUPAC name of 2-[4-[(3-acetylphenyl)iminomethyl]phenoxy]propanoic acid (CID 44714907) is 2-[4-[(3-acetylphenyl)iminomethyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-[4-[(3-acetylphenyl)iminomethyl]phenoxy]propanoic acid?
The canonical SMILES for 2-[4-[(3-acetylphenyl)iminomethyl]phenoxy]propanoic acid is CC(=O)c1cccc(/N=C/c2ccc(OC(C)C(=O)O)cc2)c1.
What is the InChIKey of 2-[4-[(3-acetylphenyl)iminomethyl]phenoxy]propanoic acid?
The InChIKey is LJDFBNXNFQJNDF-YBFXNURJSA-N. The full InChI is InChI=1S/C18H17NO4/c1-12(20)15-4-3-5-16(10-15)19-11-14-6-8-17(9-7-14)23-13(2)18(21)22/h3-11,13H,1-2H3,(H,21,22)/b19-11+.
What are the key properties of 2-[4-[(3-acetylphenyl)iminomethyl]phenoxy]propanoic acid?
2-[4-[(3-acetylphenyl)iminomethyl]phenoxy]propanoic acid has a molecular weight of 311.34 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-acetylphenyl)iminomethyl]phenoxy]propanoic acid is sourced from PubChem (CID 44714907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).