(2S)-2-[2-methoxy-6-[(Z)-[(4-methylbenzoyl)hydrazinylidene]methyl]phenoxy]propanoic acid

C19H20N2O5 — CID 126249537

IUPAC(2S)-2-[2-methoxy-6-[(Z)-[(4-methylbenzoyl)hydrazinylidene]methyl]phenoxy]propanoic acid
SMILESCOc1cccc(/C=N\NC(=O)c2ccc(C)cc2)c1O[C@@H](C)C(=O)O
InChIInChI=1S/C19H20N2O5/c1-12-7-9-14(10-8-12)18(22)21-20-11-15-5-4-6-16(25-3)17(15)26-13(2)19(23)24/h4-11,13H,1-3H3,(H,21,22)(H,23,24)/b20-11-/t13-/m0/s1
InChIKeyVVSZHLBOMLVXSI-GHOUAXAESA-N
MW356.38 g/mol
LogP2.62
Rot. Bonds7

About (2S)-2-[2-methoxy-6-[(Z)-[(4-methylbenzoyl)hydrazinylidene]methyl]phenoxy]propanoic acid

(2S)-2-[2-methoxy-6-[(Z)-[(4-methylbenzoyl)hydrazinylidene]methyl]phenoxy]propanoic acid (PubChem CID 126249537) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is (2S)-2-[2-methoxy-6-[(Z)-[(4-methylbenzoyl)hydrazinylidene]methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-methoxy-6-[(Z)-[(4-methylbenzoyl)hydrazinylidene]methyl]phenoxy]propanoic acid
PubChem CID126249537
Molecular FormulaC19H20N2O5
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Name(2S)-2-[2-methoxy-6-[(Z)-[(4-methylbenzoyl)hydrazinylidene]methyl]phenoxy]propanoic acid
SMILESCOc1cccc(/C=N\NC(=O)c2ccc(C)cc2)c1O[C@@H](C)C(=O)O
InChIInChI=1S/C19H20N2O5/c1-12-7-9-14(10-8-12)18(22)21-20-11-15-5-4-6-16(25-3)17(15)26-13(2)19(23)24/h4-11,13H,1-3H3,(H,21,22)(H,23,24)/b20-11-/t13-/m0/s1
InChIKeyVVSZHLBOMLVXSI-GHOUAXAESA-N
XLogP2.62
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-[2-methoxy-6-[[(2-methoxybenzoyl)hydrazinylidene]methyl]phenoxy]propanoic acid
CID 3294839
(2S)-2-[2-[(Z)-[(2-chlorobenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]propanoic acid
CID 126239591
(2S)-2-[2-methoxy-6-[(Z)-(naphthalene-1-carbonylhydrazinylidene)methyl]phenoxy]propanoic acid
CID 126240172
(2R)-2-[2-(hydroxyiminomethyl)-6-methoxyphenoxy]propanoic acid
CID 126251082
(2S)-2-[2-methoxy-6-[(E)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenoxy]propanoic acid
CID 126238421
N-[(Z)-[2-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-3,4,5-trimethoxybenzamide
CID 9231738
N-[(Z)-[2-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-4-(3-methylbutoxy)benzamide
CID 9215847
(2S)-2-[2-[(Z)-[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]-6-methoxyphenoxy]propanoic acid
CID 126236865
4-chloro-N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]benzamide
CID 5425927
4-tert-butyl-N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]benzamide
CID 6868928
N-[(Z)-[2-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]pyridine-4-carboxamide
CID 9015092
(2S)-2-[2-methoxy-6-[(3-methylphenyl)iminomethyl]phenoxy]propanoic acid
CID 126247853

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-methoxy-6-[(Z)-[(4-methylbenzoyl)hydrazinylidene]methyl]phenoxy]propanoic acid?
The IUPAC name of (2S)-2-[2-methoxy-6-[(Z)-[(4-methylbenzoyl)hydrazinylidene]methyl]phenoxy]propanoic acid (CID 126249537) is (2S)-2-[2-methoxy-6-[(Z)-[(4-methylbenzoyl)hydrazinylidene]methyl]phenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[2-methoxy-6-[(Z)-[(4-methylbenzoyl)hydrazinylidene]methyl]phenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[2-methoxy-6-[(Z)-[(4-methylbenzoyl)hydrazinylidene]methyl]phenoxy]propanoic acid is COc1cccc(/C=N\NC(=O)c2ccc(C)cc2)c1O[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[2-methoxy-6-[(Z)-[(4-methylbenzoyl)hydrazinylidene]methyl]phenoxy]propanoic acid?
The InChIKey is VVSZHLBOMLVXSI-GHOUAXAESA-N. The full InChI is InChI=1S/C19H20N2O5/c1-12-7-9-14(10-8-12)18(22)21-20-11-15-5-4-6-16(25-3)17(15)26-13(2)19(23)24/h4-11,13H,1-3H3,(H,21,22)(H,23,24)/b20-11-/t13-/m0/s1.
What are the key properties of (2S)-2-[2-methoxy-6-[(Z)-[(4-methylbenzoyl)hydrazinylidene]methyl]phenoxy]propanoic acid?
(2S)-2-[2-methoxy-6-[(Z)-[(4-methylbenzoyl)hydrazinylidene]methyl]phenoxy]propanoic acid has a molecular weight of 356.38 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-methoxy-6-[(Z)-[(4-methylbenzoyl)hydrazinylidene]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 126249537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).