methyl 4-[(Z)-[[4-(4-fluoroanilino)-4-oxobutanoyl]hydrazinylidene]methyl]benzoate

C19H18FN3O4 — CID 6300359

IUPACmethyl 4-[(Z)-[[4-(4-fluoroanilino)-4-oxobutanoyl]hydrazinylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(/C=N\NC(=O)CCC(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C19H18FN3O4/c1-27-19(26)14-4-2-13(3-5-14)12-21-23-18(25)11-10-17(24)22-16-8-6-15(20)7-9-16/h2-9,12H,10-11H2,1H3,(H,22,24)(H,23,25)/b21-12-
InChIKeyRQKLMZPBDCDGAH-MTJSOVHGSA-N
MW371.37 g/mol
LogP2.48
Rot. Bonds7

About methyl 4-[(Z)-[[4-(4-fluoroanilino)-4-oxobutanoyl]hydrazinylidene]methyl]benzoate

methyl 4-[(Z)-[[4-(4-fluoroanilino)-4-oxobutanoyl]hydrazinylidene]methyl]benzoate (PubChem CID 6300359) has the molecular formula C19H18FN3O4 and a molecular weight of 371.37 g/mol. Its IUPAC name is methyl 4-[(Z)-[[4-(4-fluoroanilino)-4-oxobutanoyl]hydrazinylidene]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(Z)-[[4-(4-fluoroanilino)-4-oxobutanoyl]hydrazinylidene]methyl]benzoate
PubChem CID6300359
Molecular FormulaC19H18FN3O4
Molecular Weight371.37 g/mol
Exact Mass371.13
IUPAC Namemethyl 4-[(Z)-[[4-(4-fluoroanilino)-4-oxobutanoyl]hydrazinylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(/C=N\NC(=O)CCC(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C19H18FN3O4/c1-27-19(26)14-4-2-13(3-5-14)12-21-23-18(25)11-10-17(24)22-16-8-6-15(20)7-9-16/h2-9,12H,10-11H2,1H3,(H,22,24)(H,23,25)/b21-12-
InChIKeyRQKLMZPBDCDGAH-MTJSOVHGSA-N
XLogP2.48
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.37
LogP ≤ 52.48
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'}

Analyze methyl 4-[(Z)-[[4-(4-fluoroanilino)-4-oxobutanoyl]hydrazinylidene]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[[[4-(4-methoxyanilino)-4-oxobutanoyl]hydrazinylidene]methyl]benzoate
CID 4599912
N-(3,4-dimethylphenyl)-N'-[(4-fluorophenyl)methylideneamino]butanediamide
CID 3355238
methyl 4-[(Z)-(hexadecanoylhydrazinylidene)methyl]benzoate
CID 98298248
N,N'-bis[(Z)-(4-fluorophenyl)methylideneamino]decanediamide
CID 6277081
methyl 4-[[3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoylhydrazinylidene]methyl]benzoate
CID 1405159
N-(4-fluorophenyl)-N'-[(3-iodo-4,5-dimethoxyphenyl)methylideneamino]butanediamide
CID 3954726
N-(4-fluorophenyl)-N'-[(4-methylsulfanylphenyl)methylideneamino]propanediamide
CID 4218868
N'-[(4-ethoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide
CID 3986274
methyl 4-[(Z)-[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]benzoate
CID 5401590
methyl 4-[[[4-[[(4-methoxycarbonylphenyl)methylideneamino]carbamoyl]phenyl]hydrazinylidene]methyl]benzoate
CID 4090499
methyl 4-[[2-[(4-fluorobenzoyl)amino]acetyl]amino]benzoate
CID 112999938
methyl 4-[[2-(4-fluoroanilino)-2-oxoacetyl]amino]benzoate
CID 44999647

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(Z)-[[4-(4-fluoroanilino)-4-oxobutanoyl]hydrazinylidene]methyl]benzoate?
The IUPAC name of methyl 4-[(Z)-[[4-(4-fluoroanilino)-4-oxobutanoyl]hydrazinylidene]methyl]benzoate (CID 6300359) is methyl 4-[(Z)-[[4-(4-fluoroanilino)-4-oxobutanoyl]hydrazinylidene]methyl]benzoate.
What is the SMILES notation for methyl 4-[(Z)-[[4-(4-fluoroanilino)-4-oxobutanoyl]hydrazinylidene]methyl]benzoate?
The canonical SMILES for methyl 4-[(Z)-[[4-(4-fluoroanilino)-4-oxobutanoyl]hydrazinylidene]methyl]benzoate is COC(=O)c1ccc(/C=N\NC(=O)CCC(=O)Nc2ccc(F)cc2)cc1.
What is the InChIKey of methyl 4-[(Z)-[[4-(4-fluoroanilino)-4-oxobutanoyl]hydrazinylidene]methyl]benzoate?
The InChIKey is RQKLMZPBDCDGAH-MTJSOVHGSA-N. The full InChI is InChI=1S/C19H18FN3O4/c1-27-19(26)14-4-2-13(3-5-14)12-21-23-18(25)11-10-17(24)22-16-8-6-15(20)7-9-16/h2-9,12H,10-11H2,1H3,(H,22,24)(H,23,25)/b21-12-.
What are the key properties of methyl 4-[(Z)-[[4-(4-fluoroanilino)-4-oxobutanoyl]hydrazinylidene]methyl]benzoate?
methyl 4-[(Z)-[[4-(4-fluoroanilino)-4-oxobutanoyl]hydrazinylidene]methyl]benzoate has a molecular weight of 371.37 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(Z)-[[4-(4-fluoroanilino)-4-oxobutanoyl]hydrazinylidene]methyl]benzoate is sourced from PubChem (CID 6300359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).