3-(3,3-dimethoxypropyl)-3-(4-fluorophenyl)-6-isocyano-1H-2-benzofuran

C20H20FNO3 — CID 22094947

IUPAC3-(3,3-dimethoxypropyl)-3-(4-fluorophenyl)-6-isocyano-1H-2-benzofuran
SMILES[C-]#[N+]c1ccc2c(c1)COC2(CCC(OC)OC)c1ccc(F)cc1
InChIInChI=1S/C20H20FNO3/c1-22-17-8-9-18-14(12-17)13-25-20(18,11-10-19(23-2)24-3)15-4-6-16(21)7-5-15/h4-9,12,19H,10-11,13H2,2-3H3
InChIKeyDYUDWHXQABMMTQ-UHFFFAOYSA-N
MW341.38 g/mol
LogP4.55
Rot. Bonds6

About 3-(3,3-dimethoxypropyl)-3-(4-fluorophenyl)-6-isocyano-1H-2-benzofuran

3-(3,3-dimethoxypropyl)-3-(4-fluorophenyl)-6-isocyano-1H-2-benzofuran (PubChem CID 22094947) has the molecular formula C20H20FNO3 and a molecular weight of 341.38 g/mol. Its IUPAC name is 3-(3,3-dimethoxypropyl)-3-(4-fluorophenyl)-6-isocyano-1H-2-benzofuran.

Molecular Properties

Compound Name3-(3,3-dimethoxypropyl)-3-(4-fluorophenyl)-6-isocyano-1H-2-benzofuran
PubChem CID22094947
Molecular FormulaC20H20FNO3
Molecular Weight341.38 g/mol
Exact Mass341.14
IUPAC Name3-(3,3-dimethoxypropyl)-3-(4-fluorophenyl)-6-isocyano-1H-2-benzofuran
SMILES[C-]#[N+]c1ccc2c(c1)COC2(CCC(OC)OC)c1ccc(F)cc1
InChIInChI=1S/C20H20FNO3/c1-22-17-8-9-18-14(12-17)13-25-20(18,11-10-19(23-2)24-3)15-4-6-16(21)7-5-15/h4-9,12,19H,10-11,13H2,2-3H3
InChIKeyDYUDWHXQABMMTQ-UHFFFAOYSA-N
XLogP4.55
TPSA32.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tris(3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine);methane;sulfane
CID 157395681
deuterium monohydride;bis(3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine);3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]-N-methylpropan-1-amine
CID 158901771
3-[1-(4-fluorophenyl)-5-methyl-3H-2-benzofuran-1-yl]-N,N-dimethylpropanamide
CID 142084775
3-[(1S)-5-chloro-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
CID 11382036
3-[1-(4-fluorophenyl)-5-(hydroperoxymethyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
CID 22956602
3-[5-bromo-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine;hydrobromide
CID 71587748
[1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-yl] trifluoromethanesulfonate
CID 15475393
(1R)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile oxide
CID 76962034
1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile oxide;hydrochloride
CID 57359137
1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;hydron;bromide
CID 67107999
1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carboxamide
CID 10193515
ethyl (1R)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carboxylate
CID 45257357

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethoxypropyl)-3-(4-fluorophenyl)-6-isocyano-1H-2-benzofuran?
The IUPAC name of 3-(3,3-dimethoxypropyl)-3-(4-fluorophenyl)-6-isocyano-1H-2-benzofuran (CID 22094947) is 3-(3,3-dimethoxypropyl)-3-(4-fluorophenyl)-6-isocyano-1H-2-benzofuran.
What is the SMILES notation for 3-(3,3-dimethoxypropyl)-3-(4-fluorophenyl)-6-isocyano-1H-2-benzofuran?
The canonical SMILES for 3-(3,3-dimethoxypropyl)-3-(4-fluorophenyl)-6-isocyano-1H-2-benzofuran is [C-]#[N+]c1ccc2c(c1)COC2(CCC(OC)OC)c1ccc(F)cc1.
What is the InChIKey of 3-(3,3-dimethoxypropyl)-3-(4-fluorophenyl)-6-isocyano-1H-2-benzofuran?
The InChIKey is DYUDWHXQABMMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO3/c1-22-17-8-9-18-14(12-17)13-25-20(18,11-10-19(23-2)24-3)15-4-6-16(21)7-5-15/h4-9,12,19H,10-11,13H2,2-3H3.
What are the key properties of 3-(3,3-dimethoxypropyl)-3-(4-fluorophenyl)-6-isocyano-1H-2-benzofuran?
3-(3,3-dimethoxypropyl)-3-(4-fluorophenyl)-6-isocyano-1H-2-benzofuran has a molecular weight of 341.38 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethoxypropyl)-3-(4-fluorophenyl)-6-isocyano-1H-2-benzofuran is sourced from PubChem (CID 22094947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).