methyl 4-[(E)-[(3-fluorobenzoyl)hydrazinylidene]methyl]benzoate

C16H13FN2O3 — CID 5332657

IUPACmethyl 4-[(E)-[(3-fluorobenzoyl)hydrazinylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(/C=N/NC(=O)c2cccc(F)c2)cc1
InChIInChI=1S/C16H13FN2O3/c1-22-16(21)12-7-5-11(6-8-12)10-18-19-15(20)13-3-2-4-14(17)9-13/h2-10H,1H3,(H,19,20)/b18-10+
InChIKeyALCDVDZGBVDXDV-VCHYOVAHSA-N
MW300.29 g/mol
LogP2.38
Rot. Bonds4

About methyl 4-[(E)-[(3-fluorobenzoyl)hydrazinylidene]methyl]benzoate

methyl 4-[(E)-[(3-fluorobenzoyl)hydrazinylidene]methyl]benzoate (PubChem CID 5332657) has the molecular formula C16H13FN2O3 and a molecular weight of 300.29 g/mol. Its IUPAC name is methyl 4-[(E)-[(3-fluorobenzoyl)hydrazinylidene]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-[(3-fluorobenzoyl)hydrazinylidene]methyl]benzoate
PubChem CID5332657
Molecular FormulaC16H13FN2O3
Molecular Weight300.29 g/mol
Exact Mass300.09
IUPAC Namemethyl 4-[(E)-[(3-fluorobenzoyl)hydrazinylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(/C=N/NC(=O)c2cccc(F)c2)cc1
InChIInChI=1S/C16H13FN2O3/c1-22-16(21)12-7-5-11(6-8-12)10-18-19-15(20)13-3-2-4-14(17)9-13/h2-10H,1H3,(H,19,20)/b18-10+
InChIKeyALCDVDZGBVDXDV-VCHYOVAHSA-N
XLogP2.38
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.29
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-[(3-fluorobenzoyl)hydrazinylidene]methyl]benzoate?
The IUPAC name of methyl 4-[(E)-[(3-fluorobenzoyl)hydrazinylidene]methyl]benzoate (CID 5332657) is methyl 4-[(E)-[(3-fluorobenzoyl)hydrazinylidene]methyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-[(3-fluorobenzoyl)hydrazinylidene]methyl]benzoate?
The canonical SMILES for methyl 4-[(E)-[(3-fluorobenzoyl)hydrazinylidene]methyl]benzoate is COC(=O)c1ccc(/C=N/NC(=O)c2cccc(F)c2)cc1.
What is the InChIKey of methyl 4-[(E)-[(3-fluorobenzoyl)hydrazinylidene]methyl]benzoate?
The InChIKey is ALCDVDZGBVDXDV-VCHYOVAHSA-N. The full InChI is InChI=1S/C16H13FN2O3/c1-22-16(21)12-7-5-11(6-8-12)10-18-19-15(20)13-3-2-4-14(17)9-13/h2-10H,1H3,(H,19,20)/b18-10+.
What are the key properties of methyl 4-[(E)-[(3-fluorobenzoyl)hydrazinylidene]methyl]benzoate?
methyl 4-[(E)-[(3-fluorobenzoyl)hydrazinylidene]methyl]benzoate has a molecular weight of 300.29 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-[(3-fluorobenzoyl)hydrazinylidene]methyl]benzoate is sourced from PubChem (CID 5332657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).