methyl 2-[5-[(E)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate

C21H17FN2O4 — CID 126254581

IUPACmethyl 2-[5-[(E)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
SMILESCOC(=O)c1ccccc1-c1ccc(/C=N/NC(=O)Cc2ccc(F)cc2)o1
InChIInChI=1S/C21H17FN2O4/c1-27-21(26)18-5-3-2-4-17(18)19-11-10-16(28-19)13-23-24-20(25)12-14-6-8-15(22)9-7-14/h2-11,13H,12H2,1H3,(H,24,25)/b23-13+
InChIKeyKCNQSZQPDAYHMQ-YDZHTSKRSA-N
MW380.38 g/mol
LogP3.57
Rot. Bonds6

About methyl 2-[5-[(E)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate

methyl 2-[5-[(E)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate (PubChem CID 126254581) has the molecular formula C21H17FN2O4 and a molecular weight of 380.38 g/mol. Its IUPAC name is methyl 2-[5-[(E)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[5-[(E)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
PubChem CID126254581
Molecular FormulaC21H17FN2O4
Molecular Weight380.38 g/mol
Exact Mass380.12
IUPAC Namemethyl 2-[5-[(E)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
SMILESCOC(=O)c1ccccc1-c1ccc(/C=N/NC(=O)Cc2ccc(F)cc2)o1
InChIInChI=1S/C21H17FN2O4/c1-27-21(26)18-5-3-2-4-17(18)19-11-10-16(28-19)13-23-24-20(25)12-14-6-8-15(22)9-7-14/h2-11,13H,12H2,1H3,(H,24,25)/b23-13+
InChIKeyKCNQSZQPDAYHMQ-YDZHTSKRSA-N
XLogP3.57
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 53.57
H-Bond Donors ≤ 51
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

methyl 2-[5-[(E)-(carbamoylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 6888698
methyl 2-[5-[(phenylcarbamoylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 4271764
methyl 2-[5-[(Z)-[[2-(1,3-benzodioxol-5-ylamino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 126229949
methyl 2-[5-[(benzenesulfonylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 3429984
2-(4-fluorophenyl)-N-[(E)-[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 126227166
methyl 4-chloro-3-[5-[(E)-[(2-phenylacetyl)hydrazinylidene]methyl]furan-2-yl]benzoate
CID 6876376
N-[[5-(2-chlorophenyl)furan-2-yl]methylideneamino]-2-phenylacetamide
CID 947493
N-[[5-(4-fluorophenyl)furan-2-yl]methylideneamino]-2-methoxybenzamide
CID 3439847
methyl 2-[5-[(4-chlorophenyl)iminomethyl]furan-2-yl]benzoate
CID 963942
methyl 2-[5-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 126414321
methyl 2-(5-acetylfuran-2-yl)benzoate
CID 16649203
methyl 2-[[2-(4-fluorophenyl)acetyl]amino]benzoate
CID 798726

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[(E)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate?
The IUPAC name of methyl 2-[5-[(E)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate (CID 126254581) is methyl 2-[5-[(E)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate.
What is the SMILES notation for methyl 2-[5-[(E)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate?
The canonical SMILES for methyl 2-[5-[(E)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate is COC(=O)c1ccccc1-c1ccc(/C=N/NC(=O)Cc2ccc(F)cc2)o1.
What is the InChIKey of methyl 2-[5-[(E)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate?
The InChIKey is KCNQSZQPDAYHMQ-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H17FN2O4/c1-27-21(26)18-5-3-2-4-17(18)19-11-10-16(28-19)13-23-24-20(25)12-14-6-8-15(22)9-7-14/h2-11,13H,12H2,1H3,(H,24,25)/b23-13+.
What are the key properties of methyl 2-[5-[(E)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate?
methyl 2-[5-[(E)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate has a molecular weight of 380.38 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[(E)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 126254581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).