(1R,4R)-2-(4-phenoxyphenyl)-5-phenylbicyclo[2.2.2]octa-2,5-diene

C26H22O — CID 59051323

IUPAC(1R,4R)-2-(4-phenoxyphenyl)-5-phenylbicyclo[2.2.2]octa-2,5-diene
SMILESC1=C(c2ccccc2)[C@H]2C=C(c3ccc(Oc4ccccc4)cc3)[C@@H]1CC2
InChIInChI=1S/C26H22O/c1-3-7-19(8-4-1)25-17-22-12-11-21(25)18-26(22)20-13-15-24(16-14-20)27-23-9-5-2-6-10-23/h1-10,13-18,21-22H,11-12H2/t21-,22-/m1/s1
InChIKeyKYTAKCWRADPZAD-FGZHOGPDSA-N
MW350.46 g/mol
LogP6.99
Rot. Bonds4

About (1R,4R)-2-(4-phenoxyphenyl)-5-phenylbicyclo[2.2.2]octa-2,5-diene

(1R,4R)-2-(4-phenoxyphenyl)-5-phenylbicyclo[2.2.2]octa-2,5-diene (PubChem CID 59051323) has the molecular formula C26H22O and a molecular weight of 350.46 g/mol. Its IUPAC name is (1R,4R)-2-(4-phenoxyphenyl)-5-phenylbicyclo[2.2.2]octa-2,5-diene.

Molecular Properties

Compound Name(1R,4R)-2-(4-phenoxyphenyl)-5-phenylbicyclo[2.2.2]octa-2,5-diene
PubChem CID59051323
Molecular FormulaC26H22O
Molecular Weight350.46 g/mol
Exact Mass350.17
IUPAC Name(1R,4R)-2-(4-phenoxyphenyl)-5-phenylbicyclo[2.2.2]octa-2,5-diene
SMILESC1=C(c2ccccc2)[C@H]2C=C(c3ccc(Oc4ccccc4)cc3)[C@@H]1CC2
InChIInChI=1S/C26H22O/c1-3-7-19(8-4-1)25-17-22-12-11-21(25)18-26(22)20-13-15-24(16-14-20)27-23-9-5-2-6-10-23/h1-10,13-18,21-22H,11-12H2/t21-,22-/m1/s1
InChIKeyKYTAKCWRADPZAD-FGZHOGPDSA-N
XLogP6.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.46
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1R,4R)-2-(4-phenoxyphenyl)-5-phenylbicyclo[2.2.2]octa-2,5-diene?
The IUPAC name of (1R,4R)-2-(4-phenoxyphenyl)-5-phenylbicyclo[2.2.2]octa-2,5-diene (CID 59051323) is (1R,4R)-2-(4-phenoxyphenyl)-5-phenylbicyclo[2.2.2]octa-2,5-diene.
What is the SMILES notation for (1R,4R)-2-(4-phenoxyphenyl)-5-phenylbicyclo[2.2.2]octa-2,5-diene?
The canonical SMILES for (1R,4R)-2-(4-phenoxyphenyl)-5-phenylbicyclo[2.2.2]octa-2,5-diene is C1=C(c2ccccc2)[C@H]2C=C(c3ccc(Oc4ccccc4)cc3)[C@@H]1CC2.
What is the InChIKey of (1R,4R)-2-(4-phenoxyphenyl)-5-phenylbicyclo[2.2.2]octa-2,5-diene?
The InChIKey is KYTAKCWRADPZAD-FGZHOGPDSA-N. The full InChI is InChI=1S/C26H22O/c1-3-7-19(8-4-1)25-17-22-12-11-21(25)18-26(22)20-13-15-24(16-14-20)27-23-9-5-2-6-10-23/h1-10,13-18,21-22H,11-12H2/t21-,22-/m1/s1.
What are the key properties of (1R,4R)-2-(4-phenoxyphenyl)-5-phenylbicyclo[2.2.2]octa-2,5-diene?
(1R,4R)-2-(4-phenoxyphenyl)-5-phenylbicyclo[2.2.2]octa-2,5-diene has a molecular weight of 350.46 g/mol, XLogP of 6.99, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-2-(4-phenoxyphenyl)-5-phenylbicyclo[2.2.2]octa-2,5-diene is sourced from PubChem (CID 59051323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).