4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]cyclohex-3-en-1-one

C16H18O2 — CID 83261635

IUPAC4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]cyclohex-3-en-1-one
SMILESO=C1CC=C(CCc2ccc3c(c2)CCO3)CC1
InChIInChI=1S/C16H18O2/c17-15-6-3-12(4-7-15)1-2-13-5-8-16-14(11-13)9-10-18-16/h3,5,8,11H,1-2,4,6-7,9-10H2
InChIKeyFLFRWBJPKRYYOY-UHFFFAOYSA-N
MW242.32 g/mol
LogP3.23
Rot. Bonds3

About 4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]cyclohex-3-en-1-one

4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]cyclohex-3-en-1-one (PubChem CID 83261635) has the molecular formula C16H18O2 and a molecular weight of 242.32 g/mol. Its IUPAC name is 4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]cyclohex-3-en-1-one.

Molecular Properties

Compound Name4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]cyclohex-3-en-1-one
PubChem CID83261635
Molecular FormulaC16H18O2
Molecular Weight242.32 g/mol
Exact Mass242.13
IUPAC Name4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]cyclohex-3-en-1-one
SMILESO=C1CC=C(CCc2ccc3c(c2)CCO3)CC1
InChIInChI=1S/C16H18O2/c17-15-6-3-12(4-7-15)1-2-13-5-8-16-14(11-13)9-10-18-16/h3,5,8,11H,1-2,4,6-7,9-10H2
InChIKeyFLFRWBJPKRYYOY-UHFFFAOYSA-N
XLogP3.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(dimethylsulfamoylamino)ethyl]-2,3-dihydro-1-benzofuran
CID 110792417
2-(2,3-dihydro-1-benzofuran-5-yl)acetate
CID 7130264
O-[3-(2,3-dihydro-1-benzofuran-5-yl)propyl]hydroxylamine
CID 83698233
5-(2-isocyanoethyl)-2,3-dihydro-1-benzofuran
CID 83481552
5-(chloromethyl)-2,3-dihydro-1-benzofuran
CID 11789614
2,3-dihydro-1-benzofuran-5-ylmethanethiol
CID 79885132
2,3-dihydro-1-benzofuran-5-ylmethylazanium
CID 6932006
2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-4-ethylcyclohexan-1-one
CID 79417676
4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2H-furan-5-one
CID 177478961
magnesium;5-ethyl-2,3-dihydro-1-benzofuran;bromide
CID 156847219
5-(oxiran-2-ylmethyl)-2,3-dihydro-1-benzofuran
CID 104545326
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]piperazine-2,5-dione
CID 65442473

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]cyclohex-3-en-1-one?
The IUPAC name of 4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]cyclohex-3-en-1-one (CID 83261635) is 4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]cyclohex-3-en-1-one.
What is the SMILES notation for 4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]cyclohex-3-en-1-one?
The canonical SMILES for 4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]cyclohex-3-en-1-one is O=C1CC=C(CCc2ccc3c(c2)CCO3)CC1.
What is the InChIKey of 4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]cyclohex-3-en-1-one?
The InChIKey is FLFRWBJPKRYYOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O2/c17-15-6-3-12(4-7-15)1-2-13-5-8-16-14(11-13)9-10-18-16/h3,5,8,11H,1-2,4,6-7,9-10H2.
What are the key properties of 4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]cyclohex-3-en-1-one?
4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]cyclohex-3-en-1-one has a molecular weight of 242.32 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]cyclohex-3-en-1-one is sourced from PubChem (CID 83261635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).