methyl (2E)-3-cyano-2-[(2-hydroxybenzoyl)hydrazinylidene]-3-phenylpropanoate

C18H15N3O4 — CID 5388357

IUPACmethyl (2E)-3-cyano-2-[(2-hydroxybenzoyl)hydrazinylidene]-3-phenylpropanoate
SMILESCOC(=O)/C(=N/NC(=O)c1ccccc1O)C(C#N)c1ccccc1
InChIInChI=1S/C18H15N3O4/c1-25-18(24)16(14(11-19)12-7-3-2-4-8-12)20-21-17(23)13-9-5-6-10-15(13)22/h2-10,14,22H,1H3,(H,21,23)/b20-16+
InChIKeyIAKGZCIZYVUMEZ-CAPFRKAQSA-N
MW337.34 g/mol
LogP1.96
Rot. Bonds5

About methyl (2E)-3-cyano-2-[(2-hydroxybenzoyl)hydrazinylidene]-3-phenylpropanoate

methyl (2E)-3-cyano-2-[(2-hydroxybenzoyl)hydrazinylidene]-3-phenylpropanoate (PubChem CID 5388357) has the molecular formula C18H15N3O4 and a molecular weight of 337.34 g/mol. Its IUPAC name is methyl (2E)-3-cyano-2-[(2-hydroxybenzoyl)hydrazinylidene]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2E)-3-cyano-2-[(2-hydroxybenzoyl)hydrazinylidene]-3-phenylpropanoate
PubChem CID5388357
Molecular FormulaC18H15N3O4
Molecular Weight337.34 g/mol
Exact Mass337.11
IUPAC Namemethyl (2E)-3-cyano-2-[(2-hydroxybenzoyl)hydrazinylidene]-3-phenylpropanoate
SMILESCOC(=O)/C(=N/NC(=O)c1ccccc1O)C(C#N)c1ccccc1
InChIInChI=1S/C18H15N3O4/c1-25-18(24)16(14(11-19)12-7-3-2-4-8-12)20-21-17(23)13-9-5-6-10-15(13)22/h2-10,14,22H,1H3,(H,21,23)/b20-16+
InChIKeyIAKGZCIZYVUMEZ-CAPFRKAQSA-N
XLogP1.96
TPSA111.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 51.96
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

methyl 2-(carbamothioylhydrazinylidene)-3-cyano-3-phenylpropanoate
CID 3004182
dimethyl (2Z)-2-[(2-hydroxybenzoyl)hydrazinylidene]pentanedioate
CID 43834949
diethyl 2-[(2-hydroxybenzoyl)hydrazinylidene]-3-methylbutanedioate
CID 3619400
2-hydroxy-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]benzamide
CID 135472588
N-benzoyl-N'-[(2-hydroxybenzoyl)amino]carbamimidothioate;manganese(2+);thiocyanate
CID 135437177
copper;N-benzoyl-N'-[(2-hydroxybenzoyl)amino]carbamimidothioate;thiocyanate
CID 135516526
N-(benzhydrylideneamino)-2-hydroxybenzamide
CID 24574931
(2R,3E,4E,5S)-3,4-bis(hydroxyimino)-2,5-diphenylhexanedinitrile
CID 136716145
(2R)-2-cyano-2-phenylacetic acid
CID 6999087
ethane;2-hydroxy-N-[(2S)-2-[(2-hydroxybenzoyl)amino]-1,2-diphenylethyl]benzamide
CID 90876607
2-hydroxy-N-[(Z)-[(3R)-3-methylpentan-2-ylidene]amino]benzamide
CID 9077909
N-[(Z)-1-(2-hydroxyphenyl)ethylideneamino]-2-methoxybenzamide
CID 144899093

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-3-cyano-2-[(2-hydroxybenzoyl)hydrazinylidene]-3-phenylpropanoate?
The IUPAC name of methyl (2E)-3-cyano-2-[(2-hydroxybenzoyl)hydrazinylidene]-3-phenylpropanoate (CID 5388357) is methyl (2E)-3-cyano-2-[(2-hydroxybenzoyl)hydrazinylidene]-3-phenylpropanoate.
What is the SMILES notation for methyl (2E)-3-cyano-2-[(2-hydroxybenzoyl)hydrazinylidene]-3-phenylpropanoate?
The canonical SMILES for methyl (2E)-3-cyano-2-[(2-hydroxybenzoyl)hydrazinylidene]-3-phenylpropanoate is COC(=O)/C(=N/NC(=O)c1ccccc1O)C(C#N)c1ccccc1.
What is the InChIKey of methyl (2E)-3-cyano-2-[(2-hydroxybenzoyl)hydrazinylidene]-3-phenylpropanoate?
The InChIKey is IAKGZCIZYVUMEZ-CAPFRKAQSA-N. The full InChI is InChI=1S/C18H15N3O4/c1-25-18(24)16(14(11-19)12-7-3-2-4-8-12)20-21-17(23)13-9-5-6-10-15(13)22/h2-10,14,22H,1H3,(H,21,23)/b20-16+.
What are the key properties of methyl (2E)-3-cyano-2-[(2-hydroxybenzoyl)hydrazinylidene]-3-phenylpropanoate?
methyl (2E)-3-cyano-2-[(2-hydroxybenzoyl)hydrazinylidene]-3-phenylpropanoate has a molecular weight of 337.34 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-3-cyano-2-[(2-hydroxybenzoyl)hydrazinylidene]-3-phenylpropanoate is sourced from PubChem (CID 5388357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).