(2R)-2-[4-[(3-chlorophenyl)iminomethyl]-2-methoxyphenoxy]propanoic acid

C17H16ClNO4 — CID 126017797

IUPAC(2R)-2-[4-[(3-chlorophenyl)iminomethyl]-2-methoxyphenoxy]propanoic acid
SMILESCOc1cc(/C=N/c2cccc(Cl)c2)ccc1O[C@H](C)C(=O)O
InChIInChI=1S/C17H16ClNO4/c1-11(17(20)21)23-15-7-6-12(8-16(15)22-2)10-19-14-5-3-4-13(18)9-14/h3-11H,1-2H3,(H,20,21)/b19-10+/t11-/m1/s1
InChIKeyMTVJRYQYAXPBMO-VURRPDKYSA-N
MW333.77 g/mol
LogP3.95
Rot. Bonds6

About (2R)-2-[4-[(3-chlorophenyl)iminomethyl]-2-methoxyphenoxy]propanoic acid

(2R)-2-[4-[(3-chlorophenyl)iminomethyl]-2-methoxyphenoxy]propanoic acid (PubChem CID 126017797) has the molecular formula C17H16ClNO4 and a molecular weight of 333.77 g/mol. Its IUPAC name is (2R)-2-[4-[(3-chlorophenyl)iminomethyl]-2-methoxyphenoxy]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[4-[(3-chlorophenyl)iminomethyl]-2-methoxyphenoxy]propanoic acid
PubChem CID126017797
Molecular FormulaC17H16ClNO4
Molecular Weight333.77 g/mol
Exact Mass333.08
IUPAC Name(2R)-2-[4-[(3-chlorophenyl)iminomethyl]-2-methoxyphenoxy]propanoic acid
SMILESCOc1cc(/C=N/c2cccc(Cl)c2)ccc1O[C@H](C)C(=O)O
InChIInChI=1S/C17H16ClNO4/c1-11(17(20)21)23-15-7-6-12(8-16(15)22-2)10-19-14-5-3-4-13(18)9-14/h3-11H,1-2H3,(H,20,21)/b19-10+/t11-/m1/s1
InChIKeyMTVJRYQYAXPBMO-VURRPDKYSA-N
XLogP3.95
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.77
LogP ≤ 53.95
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

(2S)-2-[2-methoxy-4-[(3-methylphenyl)iminomethyl]phenoxy]propanoic acid
CID 126025365
(2S)-2-[4-[(2,3-dichlorophenyl)iminomethyl]-2-methoxyphenoxy]propanoic acid
CID 126017625
(2S)-2-[4-[(3-chloro-4-methoxycarbonylphenyl)iminomethyl]-2-methoxyphenoxy]propanoic acid
CID 126025109
(2S)-2-[4-[(2,5-dimethylphenyl)iminomethyl]-2-methoxyphenoxy]propanoic acid
CID 126016677
(2S)-2-[4-[(Z)-[2-(3-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid
CID 137060821
(2S)-2-[4-[(2-ethoxyphenyl)iminomethyl]-2-methoxyphenoxy]propanoic acid
CID 126019087
(2S)-2-[4-[(Z)-[(2-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]propanoic acid
CID 126015901
3-[(3,4-dimethoxyphenyl)methylideneamino]benzoic acid
CID 964852
(2S)-2-[4-(cyclohexyliminomethyl)-2-methoxyphenoxy]propanoic acid
CID 126021311
1-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]-N-(3-chlorophenyl)methanimine
CID 126027533
1-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]-N-(3-chlorophenyl)methanimine
CID 126391506
(2S)-2-[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenoxy]propanoic acid
CID 126026939

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[(3-chlorophenyl)iminomethyl]-2-methoxyphenoxy]propanoic acid?
The IUPAC name of (2R)-2-[4-[(3-chlorophenyl)iminomethyl]-2-methoxyphenoxy]propanoic acid (CID 126017797) is (2R)-2-[4-[(3-chlorophenyl)iminomethyl]-2-methoxyphenoxy]propanoic acid.
What is the SMILES notation for (2R)-2-[4-[(3-chlorophenyl)iminomethyl]-2-methoxyphenoxy]propanoic acid?
The canonical SMILES for (2R)-2-[4-[(3-chlorophenyl)iminomethyl]-2-methoxyphenoxy]propanoic acid is COc1cc(/C=N/c2cccc(Cl)c2)ccc1O[C@H](C)C(=O)O.
What is the InChIKey of (2R)-2-[4-[(3-chlorophenyl)iminomethyl]-2-methoxyphenoxy]propanoic acid?
The InChIKey is MTVJRYQYAXPBMO-VURRPDKYSA-N. The full InChI is InChI=1S/C17H16ClNO4/c1-11(17(20)21)23-15-7-6-12(8-16(15)22-2)10-19-14-5-3-4-13(18)9-14/h3-11H,1-2H3,(H,20,21)/b19-10+/t11-/m1/s1.
What are the key properties of (2R)-2-[4-[(3-chlorophenyl)iminomethyl]-2-methoxyphenoxy]propanoic acid?
(2R)-2-[4-[(3-chlorophenyl)iminomethyl]-2-methoxyphenoxy]propanoic acid has a molecular weight of 333.77 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[(3-chlorophenyl)iminomethyl]-2-methoxyphenoxy]propanoic acid is sourced from PubChem (CID 126017797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).