3-(4-fluorophenyl)-6-methyl-3-(3-methylbut-3-enyl)-1H-2-benzofuran

C20H21FO — CID 20741989

IUPAC3-(4-fluorophenyl)-6-methyl-3-(3-methylbut-3-enyl)-1H-2-benzofuran
SMILESC=C(C)CCC1(c2ccc(F)cc2)OCc2cc(C)ccc21
InChIInChI=1S/C20H21FO/c1-14(2)10-11-20(17-5-7-18(21)8-6-17)19-9-4-15(3)12-16(19)13-22-20/h4-9,12H,1,10-11,13H2,2-3H3
InChIKeyVEGHQPUJDGNQBL-UHFFFAOYSA-N
MW296.39 g/mol
LogP5.26
Rot. Bonds4

About 3-(4-fluorophenyl)-6-methyl-3-(3-methylbut-3-enyl)-1H-2-benzofuran

3-(4-fluorophenyl)-6-methyl-3-(3-methylbut-3-enyl)-1H-2-benzofuran (PubChem CID 20741989) has the molecular formula C20H21FO and a molecular weight of 296.39 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-6-methyl-3-(3-methylbut-3-enyl)-1H-2-benzofuran.

Molecular Properties

Compound Name3-(4-fluorophenyl)-6-methyl-3-(3-methylbut-3-enyl)-1H-2-benzofuran
PubChem CID20741989
Molecular FormulaC20H21FO
Molecular Weight296.39 g/mol
Exact Mass296.16
IUPAC Name3-(4-fluorophenyl)-6-methyl-3-(3-methylbut-3-enyl)-1H-2-benzofuran
SMILESC=C(C)CCC1(c2ccc(F)cc2)OCc2cc(C)ccc21
InChIInChI=1S/C20H21FO/c1-14(2)10-11-20(17-5-7-18(21)8-6-17)19-9-4-15(3)12-16(19)13-22-20/h4-9,12H,1,10-11,13H2,2-3H3
InChIKeyVEGHQPUJDGNQBL-UHFFFAOYSA-N
XLogP5.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.39
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,2-Diphenyltetrahydrofuran
CID 70175
1-(4'-Fluorophenyl)-1,3-DihydroIsobenzofuran-5-Carbonitrile
CID 9856159
3-(1-(4-Fluorophenyl)-5-phenyl-1,3-dihydroisobenzofuran-1-yl)-N,N-dimethylpropan-1-amine
CID 46913907
rac-(E)-3-(1-(4-Fluorophenyl)-5-styryl-1,3-dihydroisobenzofuran-1-yl)-N,N-dimethylpropan-1-amine
CID 46914046
3-(1-(4-Fluorophenyl)-5-phenethyl-1,3-dihydroisobenzofuran-1-yl)-N,N-dimethylpropan-1-amine
CID 46914051
3-(5-(3-Fluorophenyl)-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran-1-yl)-N,N-dimethylpropan-1-amine
CID 46914187
(R)-(-)-(E)-3-(1-(4-Fluorophenyl)-5-styryl-1,3-dihydroisobenzofuran-1-yl)-N,N-dimethylpropan-1-amine
CID 46914333
(S)-(+)-(E)-3-(1-(4-Fluorophenyl)-5-styryl-1,3-dihydroisobenzofuran-1-yl)-N,N-dimethylpropan-1-amine
CID 46914334
3-[1-(4-fluorophenyl)-5-[(E)-3-phenylprop-1-enyl]-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
CID 72792491
(2S,3R,4S,5R)-3,4-dimethyl-2,5-bis(4-methylphenyl)oxolane
CID 145958819
2,2-Bis(4-fluorophenyl)tetrahydrofuran
CID 96739
3-[1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
CID 9971966

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-6-methyl-3-(3-methylbut-3-enyl)-1H-2-benzofuran?
The IUPAC name of 3-(4-fluorophenyl)-6-methyl-3-(3-methylbut-3-enyl)-1H-2-benzofuran (CID 20741989) is 3-(4-fluorophenyl)-6-methyl-3-(3-methylbut-3-enyl)-1H-2-benzofuran.
What is the SMILES notation for 3-(4-fluorophenyl)-6-methyl-3-(3-methylbut-3-enyl)-1H-2-benzofuran?
The canonical SMILES for 3-(4-fluorophenyl)-6-methyl-3-(3-methylbut-3-enyl)-1H-2-benzofuran is C=C(C)CCC1(c2ccc(F)cc2)OCc2cc(C)ccc21.
What is the InChIKey of 3-(4-fluorophenyl)-6-methyl-3-(3-methylbut-3-enyl)-1H-2-benzofuran?
The InChIKey is VEGHQPUJDGNQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FO/c1-14(2)10-11-20(17-5-7-18(21)8-6-17)19-9-4-15(3)12-16(19)13-22-20/h4-9,12H,1,10-11,13H2,2-3H3.
What are the key properties of 3-(4-fluorophenyl)-6-methyl-3-(3-methylbut-3-enyl)-1H-2-benzofuran?
3-(4-fluorophenyl)-6-methyl-3-(3-methylbut-3-enyl)-1H-2-benzofuran has a molecular weight of 296.39 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-6-methyl-3-(3-methylbut-3-enyl)-1H-2-benzofuran is sourced from PubChem (CID 20741989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).