ethyl 4-[3-[(2-fluorobenzoyl)hydrazinylidene]butanoylamino]benzoate

C20H20FN3O4 — CID 3498845

IUPACethyl 4-[3-[(2-fluorobenzoyl)hydrazinylidene]butanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CC(C)=NNC(=O)c2ccccc2F)cc1
InChIInChI=1S/C20H20FN3O4/c1-3-28-20(27)14-8-10-15(11-9-14)22-18(25)12-13(2)23-24-19(26)16-6-4-5-7-17(16)21/h4-11H,3,12H2,1-2H3,(H,22,25)(H,24,26)
InChIKeyNBKDOARLZXXGNH-UHFFFAOYSA-N
MW385.40 g/mol
LogP3.14
Rot. Bonds7

About ethyl 4-[3-[(2-fluorobenzoyl)hydrazinylidene]butanoylamino]benzoate

ethyl 4-[3-[(2-fluorobenzoyl)hydrazinylidene]butanoylamino]benzoate (PubChem CID 3498845) has the molecular formula C20H20FN3O4 and a molecular weight of 385.40 g/mol. Its IUPAC name is ethyl 4-[3-[(2-fluorobenzoyl)hydrazinylidene]butanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-[(2-fluorobenzoyl)hydrazinylidene]butanoylamino]benzoate
PubChem CID3498845
Molecular FormulaC20H20FN3O4
Molecular Weight385.40 g/mol
Exact Mass385.14
IUPAC Nameethyl 4-[3-[(2-fluorobenzoyl)hydrazinylidene]butanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CC(C)=NNC(=O)c2ccccc2F)cc1
InChIInChI=1S/C20H20FN3O4/c1-3-28-20(27)14-8-10-15(11-9-14)22-18(25)12-13(2)23-24-19(26)16-6-4-5-7-17(16)21/h4-11H,3,12H2,1-2H3,(H,22,25)(H,24,26)
InChIKeyNBKDOARLZXXGNH-UHFFFAOYSA-N
XLogP3.14
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 53.14
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

N-[[4-(4-fluoroanilino)-4-oxobutan-2-ylidene]amino]-2-methoxybenzamide
CID 3129914
N-[(4-anilino-4-oxobutan-2-ylidene)amino]-2-hydroxybenzamide
CID 4287242
ethyl 4-[[5-[(2-fluorobenzoyl)amino]-2-pyridinyl]amino]benzoate
CID 113021804
4-acetamido-N-[[4-(4-acetamidoanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 5029798
ethyl 2-amino-2-[(2-fluorobenzoyl)hydrazinylidene]acetate
CID 174974451
ethyl 4-[(2-hydroxybenzoyl)amino]benzoate
CID 5274015
N-[[4-(4-anilinoanilino)-4-oxobutan-2-ylidene]amino]-2-chlorobenzamide
CID 4668020
ethyl 4-[[2-[1-(2-fluorophenyl)ethylamino]acetyl]amino]benzoate
CID 18086054
ethyl 4-[[3-(4-ethylanilino)-3-oxopropanoyl]amino]benzoate
CID 108954068
N-[(Z)-[4-(4-fluoroanilino)-4-oxobutan-2-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide
CID 8022864
4-[[(3E)-3-[(4-acetamidobenzoyl)hydrazinylidene]butanoyl]amino]benzamide
CID 6186119
N-[(Z)-(4-anilino-4-oxobutan-2-ylidene)amino]-4-methoxybenzamide
CID 6382258

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[(2-fluorobenzoyl)hydrazinylidene]butanoylamino]benzoate?
The IUPAC name of ethyl 4-[3-[(2-fluorobenzoyl)hydrazinylidene]butanoylamino]benzoate (CID 3498845) is ethyl 4-[3-[(2-fluorobenzoyl)hydrazinylidene]butanoylamino]benzoate.
What is the SMILES notation for ethyl 4-[3-[(2-fluorobenzoyl)hydrazinylidene]butanoylamino]benzoate?
The canonical SMILES for ethyl 4-[3-[(2-fluorobenzoyl)hydrazinylidene]butanoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)CC(C)=NNC(=O)c2ccccc2F)cc1.
What is the InChIKey of ethyl 4-[3-[(2-fluorobenzoyl)hydrazinylidene]butanoylamino]benzoate?
The InChIKey is NBKDOARLZXXGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O4/c1-3-28-20(27)14-8-10-15(11-9-14)22-18(25)12-13(2)23-24-19(26)16-6-4-5-7-17(16)21/h4-11H,3,12H2,1-2H3,(H,22,25)(H,24,26).
What are the key properties of ethyl 4-[3-[(2-fluorobenzoyl)hydrazinylidene]butanoylamino]benzoate?
ethyl 4-[3-[(2-fluorobenzoyl)hydrazinylidene]butanoylamino]benzoate has a molecular weight of 385.40 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[(2-fluorobenzoyl)hydrazinylidene]butanoylamino]benzoate is sourced from PubChem (CID 3498845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).