7,8-diphenyl-5-propyl-3-oxabicyclo[4.2.0]octa-1(8),5-dien-4-one

C22H20O2 — CID 102323351

IUPAC7,8-diphenyl-5-propyl-3-oxabicyclo[4.2.0]octa-1(8),5-dien-4-one
SMILESCCCC1=C2C(=C(c3ccccc3)C2c2ccccc2)COC1=O
InChIInChI=1S/C22H20O2/c1-2-9-17-21-18(14-24-22(17)23)19(15-10-5-3-6-11-15)20(21)16-12-7-4-8-13-16/h3-8,10-13,20H,2,9,14H2,1H3
InChIKeyPJWIVSSIEFBNME-UHFFFAOYSA-N
MW316.40 g/mol
LogP4.89
Rot. Bonds4

About 7,8-diphenyl-5-propyl-3-oxabicyclo[4.2.0]octa-1(8),5-dien-4-one

7,8-diphenyl-5-propyl-3-oxabicyclo[4.2.0]octa-1(8),5-dien-4-one (PubChem CID 102323351) has the molecular formula C22H20O2 and a molecular weight of 316.40 g/mol. Its IUPAC name is 7,8-diphenyl-5-propyl-3-oxabicyclo[4.2.0]octa-1(8),5-dien-4-one.

Molecular Properties

Compound Name7,8-diphenyl-5-propyl-3-oxabicyclo[4.2.0]octa-1(8),5-dien-4-one
PubChem CID102323351
Molecular FormulaC22H20O2
Molecular Weight316.40 g/mol
Exact Mass316.15
IUPAC Name7,8-diphenyl-5-propyl-3-oxabicyclo[4.2.0]octa-1(8),5-dien-4-one
SMILESCCCC1=C2C(=C(c3ccccc3)C2c2ccccc2)COC1=O
InChIInChI=1S/C22H20O2/c1-2-9-17-21-18(14-24-22(17)23)19(15-10-5-3-6-11-15)20(21)16-12-7-4-8-13-16/h3-8,10-13,20H,2,9,14H2,1H3
InChIKeyPJWIVSSIEFBNME-UHFFFAOYSA-N
XLogP4.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7,8-diphenyl-5-propyl-3-oxabicyclo[4.2.0]octa-1(8),5-dien-4-one?
The IUPAC name of 7,8-diphenyl-5-propyl-3-oxabicyclo[4.2.0]octa-1(8),5-dien-4-one (CID 102323351) is 7,8-diphenyl-5-propyl-3-oxabicyclo[4.2.0]octa-1(8),5-dien-4-one.
What is the SMILES notation for 7,8-diphenyl-5-propyl-3-oxabicyclo[4.2.0]octa-1(8),5-dien-4-one?
The canonical SMILES for 7,8-diphenyl-5-propyl-3-oxabicyclo[4.2.0]octa-1(8),5-dien-4-one is CCCC1=C2C(=C(c3ccccc3)C2c2ccccc2)COC1=O.
What is the InChIKey of 7,8-diphenyl-5-propyl-3-oxabicyclo[4.2.0]octa-1(8),5-dien-4-one?
The InChIKey is PJWIVSSIEFBNME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O2/c1-2-9-17-21-18(14-24-22(17)23)19(15-10-5-3-6-11-15)20(21)16-12-7-4-8-13-16/h3-8,10-13,20H,2,9,14H2,1H3.
What are the key properties of 7,8-diphenyl-5-propyl-3-oxabicyclo[4.2.0]octa-1(8),5-dien-4-one?
7,8-diphenyl-5-propyl-3-oxabicyclo[4.2.0]octa-1(8),5-dien-4-one has a molecular weight of 316.40 g/mol, XLogP of 4.89, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-diphenyl-5-propyl-3-oxabicyclo[4.2.0]octa-1(8),5-dien-4-one is sourced from PubChem (CID 102323351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).