3-(7-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)-3-phenyl-2-benzofuran-1-one

C22H18O2 — CID 144556482

IUPAC3-(7-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)-3-phenyl-2-benzofuran-1-one
SMILESCC1C2C=CC(C3(c4ccccc4)OC(=O)c4ccccc43)=CC12
InChIInChI=1S/C22H18O2/c1-14-17-12-11-16(13-19(14)17)22(15-7-3-2-4-8-15)20-10-6-5-9-18(20)21(23)24-22/h2-14,17,19H,1H3
InChIKeyQEUTXCCSWMWZSV-UHFFFAOYSA-N
MW314.38 g/mol
LogP4.48
Rot. Bonds2

About 3-(7-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)-3-phenyl-2-benzofuran-1-one

3-(7-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)-3-phenyl-2-benzofuran-1-one (PubChem CID 144556482) has the molecular formula C22H18O2 and a molecular weight of 314.38 g/mol. Its IUPAC name is 3-(7-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)-3-phenyl-2-benzofuran-1-one.

Molecular Properties

Compound Name3-(7-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)-3-phenyl-2-benzofuran-1-one
PubChem CID144556482
Molecular FormulaC22H18O2
Molecular Weight314.38 g/mol
Exact Mass314.13
IUPAC Name3-(7-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)-3-phenyl-2-benzofuran-1-one
SMILESCC1C2C=CC(C3(c4ccccc4)OC(=O)c4ccccc43)=CC12
InChIInChI=1S/C22H18O2/c1-14-17-12-11-16(13-19(14)17)22(15-7-3-2-4-8-15)20-10-6-5-9-18(20)21(23)24-22/h2-14,17,19H,1H3
InChIKeyQEUTXCCSWMWZSV-UHFFFAOYSA-N
XLogP4.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(7-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)-3-phenyl-2-benzofuran-1-one?
The IUPAC name of 3-(7-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)-3-phenyl-2-benzofuran-1-one (CID 144556482) is 3-(7-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)-3-phenyl-2-benzofuran-1-one.
What is the SMILES notation for 3-(7-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)-3-phenyl-2-benzofuran-1-one?
The canonical SMILES for 3-(7-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)-3-phenyl-2-benzofuran-1-one is CC1C2C=CC(C3(c4ccccc4)OC(=O)c4ccccc43)=CC12.
What is the InChIKey of 3-(7-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)-3-phenyl-2-benzofuran-1-one?
The InChIKey is QEUTXCCSWMWZSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O2/c1-14-17-12-11-16(13-19(14)17)22(15-7-3-2-4-8-15)20-10-6-5-9-18(20)21(23)24-22/h2-14,17,19H,1H3.
What are the key properties of 3-(7-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)-3-phenyl-2-benzofuran-1-one?
3-(7-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)-3-phenyl-2-benzofuran-1-one has a molecular weight of 314.38 g/mol, XLogP of 4.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)-3-phenyl-2-benzofuran-1-one is sourced from PubChem (CID 144556482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).