(2S)-2-[2-[(Z)-[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]-6-methoxyphenoxy]propanoic acid

C19H19ClN2O6 — CID 126236865

IUPAC(2S)-2-[2-[(Z)-[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]-6-methoxyphenoxy]propanoic acid
SMILESCOc1cccc(/C=N\NC(=O)COc2ccc(Cl)cc2)c1O[C@@H](C)C(=O)O
InChIInChI=1S/C19H19ClN2O6/c1-12(19(24)25)28-18-13(4-3-5-16(18)26-2)10-21-22-17(23)11-27-15-8-6-14(20)7-9-15/h3-10,12H,11H2,1-2H3,(H,22,23)(H,24,25)/b21-10-/t12-/m0/s1
InChIKeyFGILSEUDEWDJHL-INEXWVMZSA-N
MW406.82 g/mol
LogP2.73
Rot. Bonds9

About (2S)-2-[2-[(Z)-[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]-6-methoxyphenoxy]propanoic acid

(2S)-2-[2-[(Z)-[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]-6-methoxyphenoxy]propanoic acid (PubChem CID 126236865) has the molecular formula C19H19ClN2O6 and a molecular weight of 406.82 g/mol. Its IUPAC name is (2S)-2-[2-[(Z)-[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]-6-methoxyphenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-[(Z)-[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]-6-methoxyphenoxy]propanoic acid
PubChem CID126236865
Molecular FormulaC19H19ClN2O6
Molecular Weight406.82 g/mol
Exact Mass406.09
IUPAC Name(2S)-2-[2-[(Z)-[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]-6-methoxyphenoxy]propanoic acid
SMILESCOc1cccc(/C=N\NC(=O)COc2ccc(Cl)cc2)c1O[C@@H](C)C(=O)O
InChIInChI=1S/C19H19ClN2O6/c1-12(19(24)25)28-18-13(4-3-5-16(18)26-2)10-21-22-17(23)11-27-15-8-6-14(20)7-9-15/h3-10,12H,11H2,1-2H3,(H,22,23)(H,24,25)/b21-10-/t12-/m0/s1
InChIKeyFGILSEUDEWDJHL-INEXWVMZSA-N
XLogP2.73
TPSA106.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.82
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[2-methoxy-6-[(E)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenoxy]propanoic acid
CID 126238421
2-(4-chlorophenoxy)-N-[(Z)-[2-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]acetamide
CID 9358652
2-(4-chloro-3-methylphenoxy)-N-[(Z)-[2-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]acetamide
CID 9316730
(2S)-2-[2-[(Z)-[(2-chlorobenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]propanoic acid
CID 126239591
2-(4-tert-butylphenoxy)-N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]acetamide
CID 5450742
2-[2-methoxy-6-[[(2-methoxybenzoyl)hydrazinylidene]methyl]phenoxy]propanoic acid
CID 3294839
(2S)-2-[2-methoxy-6-[(Z)-[(4-methylbenzoyl)hydrazinylidene]methyl]phenoxy]propanoic acid
CID 126249537
(2S)-2-[2-methoxy-6-[(Z)-(naphthalene-1-carbonylhydrazinylidene)methyl]phenoxy]propanoic acid
CID 126240172
[2-[[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]-4-methoxyphenyl] acetate
CID 1243771
2-(4-chlorophenoxy)-N-[(E)-(2-methylphenyl)methylideneamino]acetamide
CID 5334474
2-(4-chlorophenoxy)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 6898643
(2R)-2-[2-(hydroxyiminomethyl)-6-methoxyphenoxy]propanoic acid
CID 126251082

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[(Z)-[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]-6-methoxyphenoxy]propanoic acid?
The IUPAC name of (2S)-2-[2-[(Z)-[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]-6-methoxyphenoxy]propanoic acid (CID 126236865) is (2S)-2-[2-[(Z)-[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]-6-methoxyphenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[2-[(Z)-[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]-6-methoxyphenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[2-[(Z)-[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]-6-methoxyphenoxy]propanoic acid is COc1cccc(/C=N\NC(=O)COc2ccc(Cl)cc2)c1O[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[2-[(Z)-[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]-6-methoxyphenoxy]propanoic acid?
The InChIKey is FGILSEUDEWDJHL-INEXWVMZSA-N. The full InChI is InChI=1S/C19H19ClN2O6/c1-12(19(24)25)28-18-13(4-3-5-16(18)26-2)10-21-22-17(23)11-27-15-8-6-14(20)7-9-15/h3-10,12H,11H2,1-2H3,(H,22,23)(H,24,25)/b21-10-/t12-/m0/s1.
What are the key properties of (2S)-2-[2-[(Z)-[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]-6-methoxyphenoxy]propanoic acid?
(2S)-2-[2-[(Z)-[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]-6-methoxyphenoxy]propanoic acid has a molecular weight of 406.82 g/mol, XLogP of 2.73, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[(Z)-[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]-6-methoxyphenoxy]propanoic acid is sourced from PubChem (CID 126236865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).