3-(2-cyclohepta-2,4,6-trien-1-ylphenyl)-1-benzofuran

C21H16O — CID 102065591

IUPAC3-(2-cyclohepta-2,4,6-trien-1-ylphenyl)-1-benzofuran
SMILESC1=CC=CC(c2ccccc2-c2coc3ccccc23)C=C1
InChIInChI=1S/C21H16O/c1-2-4-10-16(9-3-1)17-11-5-6-12-18(17)20-15-22-21-14-8-7-13-19(20)21/h1-16H
InChIKeyGQVHWEGBHPJVPH-UHFFFAOYSA-N
MW284.36 g/mol
LogP5.87
Rot. Bonds2

About 3-(2-cyclohepta-2,4,6-trien-1-ylphenyl)-1-benzofuran

3-(2-cyclohepta-2,4,6-trien-1-ylphenyl)-1-benzofuran (PubChem CID 102065591) has the molecular formula C21H16O and a molecular weight of 284.36 g/mol. Its IUPAC name is 3-(2-cyclohepta-2,4,6-trien-1-ylphenyl)-1-benzofuran.

Molecular Properties

Compound Name3-(2-cyclohepta-2,4,6-trien-1-ylphenyl)-1-benzofuran
PubChem CID102065591
Molecular FormulaC21H16O
Molecular Weight284.36 g/mol
Exact Mass284.12
IUPAC Name3-(2-cyclohepta-2,4,6-trien-1-ylphenyl)-1-benzofuran
SMILESC1=CC=CC(c2ccccc2-c2coc3ccccc23)C=C1
InChIInChI=1S/C21H16O/c1-2-4-10-16(9-3-1)17-11-5-6-12-18(17)20-15-22-21-14-8-7-13-19(20)21/h1-16H
InChIKeyGQVHWEGBHPJVPH-UHFFFAOYSA-N
XLogP5.87
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.36
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 11160085
2-(1-benzofuran-3-yl)-N-prop-2-enylaniline
CID 102518264
4-(1-benzofuran-3-yl)benzaldehyde
CID 21320302
3-(3,4-dimethylphenyl)-1-benzofuran
CID 21330918
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CID 131717701
3-(1-benzofuran-3-yl)-1-azabicyclo[2.2.2]oct-2-ene
CID 10466231
1-benzofuran-3-amine
CID 18373424
2-[4-(1-benzofuran-3-yl)phenyl]-4-[4-[11-[4-[4-[4-(1-benzofuran-3-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]phenyl]-6-phenyl-1,3,5-triazine
CID 165151243
1-(1-benzofuran-3-yl)naphthalen-2-amine
CID 134369746
4-(1-benzofuran-3-yl)-2-[11-[4-(1-benzofuran-3-yl)-6-phenylpyrimidin-2-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-phenylpyrimidine
CID 165150906

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclohepta-2,4,6-trien-1-ylphenyl)-1-benzofuran?
The IUPAC name of 3-(2-cyclohepta-2,4,6-trien-1-ylphenyl)-1-benzofuran (CID 102065591) is 3-(2-cyclohepta-2,4,6-trien-1-ylphenyl)-1-benzofuran.
What is the SMILES notation for 3-(2-cyclohepta-2,4,6-trien-1-ylphenyl)-1-benzofuran?
The canonical SMILES for 3-(2-cyclohepta-2,4,6-trien-1-ylphenyl)-1-benzofuran is C1=CC=CC(c2ccccc2-c2coc3ccccc23)C=C1.
What is the InChIKey of 3-(2-cyclohepta-2,4,6-trien-1-ylphenyl)-1-benzofuran?
The InChIKey is GQVHWEGBHPJVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O/c1-2-4-10-16(9-3-1)17-11-5-6-12-18(17)20-15-22-21-14-8-7-13-19(20)21/h1-16H.
What are the key properties of 3-(2-cyclohepta-2,4,6-trien-1-ylphenyl)-1-benzofuran?
3-(2-cyclohepta-2,4,6-trien-1-ylphenyl)-1-benzofuran has a molecular weight of 284.36 g/mol, XLogP of 5.87, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclohepta-2,4,6-trien-1-ylphenyl)-1-benzofuran is sourced from PubChem (CID 102065591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).