4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxy-2-oxopropyl]iminomethyl]-2-fluorobenzonitrile

C20H17FN2O4 — CID 158184106

IUPAC4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxy-2-oxopropyl]iminomethyl]-2-fluorobenzonitrile
SMILESCOC(C(=O)C/N=C/c1ccc(C#N)c(F)c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H17FN2O4/c1-25-20(14-4-5-18-19(9-14)27-7-6-26-18)17(24)12-23-11-13-2-3-15(10-22)16(21)8-13/h2-5,8-9,11,20H,6-7,12H2,1H3/b23-11+
InChIKeyFYYCIXDHCLZXHJ-FOKLQQMPSA-N
MW368.36 g/mol
LogP2.84
Rot. Bonds6

About 4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxy-2-oxopropyl]iminomethyl]-2-fluorobenzonitrile

4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxy-2-oxopropyl]iminomethyl]-2-fluorobenzonitrile (PubChem CID 158184106) has the molecular formula C20H17FN2O4 and a molecular weight of 368.36 g/mol. Its IUPAC name is 4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxy-2-oxopropyl]iminomethyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxy-2-oxopropyl]iminomethyl]-2-fluorobenzonitrile
PubChem CID158184106
Molecular FormulaC20H17FN2O4
Molecular Weight368.36 g/mol
Exact Mass368.12
IUPAC Name4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxy-2-oxopropyl]iminomethyl]-2-fluorobenzonitrile
SMILESCOC(C(=O)C/N=C/c1ccc(C#N)c(F)c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H17FN2O4/c1-25-20(14-4-5-18-19(9-14)27-7-6-26-18)17(24)12-23-11-13-2-3-15(10-22)16(21)8-13/h2-5,8-9,11,20H,6-7,12H2,1H3/b23-11+
InChIKeyFYYCIXDHCLZXHJ-FOKLQQMPSA-N
XLogP2.84
TPSA80.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxy-2-oxopropyl]iminomethyl]-2-fluorobenzonitrile with MolForge

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-1-methoxypropan-2-one
CID 148982106
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methoxyacetic acid
CID 116769366
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxy-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 68553144
3-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-1-ethoxy-1-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)propan-2-one
CID 149223316
1-(1,3-benzodioxol-5-yl)-1-methoxypropan-2-one
CID 14794258
methyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-fluoroacetate
CID 105426445
methyl 4-[(E)-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethoxy]iminomethyl]benzoate
CID 24606431
[2-(4-cyanoanilino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl] acetate
CID 151696036
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-methoxy-N-methyl-2-phenylacetamide;3-[(3,4-dimethoxyphenyl)methylideneamino]-1-methoxy-1-phenylpropan-2-one;iodomethane
CID 172947796
methyl 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]cyclopropane-1-carboxylate
CID 83922196
14-(1-methoxyethyl)-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene
CID 101134725
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylsulfonylethanol
CID 55110743

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxy-2-oxopropyl]iminomethyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxy-2-oxopropyl]iminomethyl]-2-fluorobenzonitrile (CID 158184106) is 4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxy-2-oxopropyl]iminomethyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxy-2-oxopropyl]iminomethyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxy-2-oxopropyl]iminomethyl]-2-fluorobenzonitrile is COC(C(=O)C/N=C/c1ccc(C#N)c(F)c1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxy-2-oxopropyl]iminomethyl]-2-fluorobenzonitrile?
The InChIKey is FYYCIXDHCLZXHJ-FOKLQQMPSA-N. The full InChI is InChI=1S/C20H17FN2O4/c1-25-20(14-4-5-18-19(9-14)27-7-6-26-18)17(24)12-23-11-13-2-3-15(10-22)16(21)8-13/h2-5,8-9,11,20H,6-7,12H2,1H3/b23-11+.
What are the key properties of 4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxy-2-oxopropyl]iminomethyl]-2-fluorobenzonitrile?
4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxy-2-oxopropyl]iminomethyl]-2-fluorobenzonitrile has a molecular weight of 368.36 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxy-2-oxopropyl]iminomethyl]-2-fluorobenzonitrile is sourced from PubChem (CID 158184106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).