[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate

C21H19FN2O5 — CID 7251815

IUPAC[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
SMILESCc1cc2occ(CC(=O)OCC(=O)NNC(=O)c3ccccc3F)c2cc1C
InChIInChI=1S/C21H19FN2O5/c1-12-7-16-14(10-28-18(16)8-13(12)2)9-20(26)29-11-19(25)23-24-21(27)15-5-3-4-6-17(15)22/h3-8,10H,9,11H2,1-2H3,(H,23,25)(H,24,27)
InChIKeyVKCPHDUNSBJIBK-UHFFFAOYSA-N
MW398.39 g/mol
LogP2.74
Rot. Bonds5

About [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate

[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate (PubChem CID 7251815) has the molecular formula C21H19FN2O5 and a molecular weight of 398.39 g/mol. Its IUPAC name is [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate.

Molecular Properties

Compound Name[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
PubChem CID7251815
Molecular FormulaC21H19FN2O5
Molecular Weight398.39 g/mol
Exact Mass398.13
IUPAC Name[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
SMILESCc1cc2occ(CC(=O)OCC(=O)NNC(=O)c3ccccc3F)c2cc1C
InChIInChI=1S/C21H19FN2O5/c1-12-7-16-14(10-28-18(16)8-13(12)2)9-20(26)29-11-19(25)23-24-21(27)15-5-3-4-6-17(15)22/h3-8,10H,9,11H2,1-2H3,(H,23,25)(H,24,27)
InChIKeyVKCPHDUNSBJIBK-UHFFFAOYSA-N
XLogP2.74
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 8525179
N'-[2-(5-chloro-6-methyl-1-benzofuran-3-yl)acetyl]-2-fluorobenzohydrazide
CID 18872065
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
CID 7756074
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
CID 7251987
[2-(2,3-dimethylanilino)-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
CID 7251943
N'-[2-(5-chloro-4,6-dimethyl-1-benzofuran-3-yl)acetyl]-2-fluorobenzohydrazide
CID 18872224
[2-(methylcarbamoylamino)-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
CID 7251818
[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
CID 7252037
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
CID 18268873
[2-oxo-2-(pentan-2-ylamino)ethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
CID 42899513
[2-(2,6-difluoroanilino)-2-oxoethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 7415387
[2-(4-ethoxyanilino)-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
CID 7252001

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate?
The IUPAC name of [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate (CID 7251815) is [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate.
What is the SMILES notation for [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate?
The canonical SMILES for [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate is Cc1cc2occ(CC(=O)OCC(=O)NNC(=O)c3ccccc3F)c2cc1C.
What is the InChIKey of [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate?
The InChIKey is VKCPHDUNSBJIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O5/c1-12-7-16-14(10-28-18(16)8-13(12)2)9-20(26)29-11-19(25)23-24-21(27)15-5-3-4-6-17(15)22/h3-8,10H,9,11H2,1-2H3,(H,23,25)(H,24,27).
What are the key properties of [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate?
[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate has a molecular weight of 398.39 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate is sourced from PubChem (CID 7251815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).