5-(2,4-dimethyl-5-oxocyclopenten-1-yl)-2,3-diphenylhex-5-enenitrile;ethane

C29H37NO — CID 160641209

IUPAC5-(2,4-dimethyl-5-oxocyclopenten-1-yl)-2,3-diphenylhex-5-enenitrile;ethane
SMILESC=C(CC(c1ccccc1)C(C#N)c1ccccc1)C1=C(C)CC(C)C1=O.CC.CC
InChIInChI=1S/C25H25NO.2C2H6/c1-17-14-19(3)25(27)24(17)18(2)15-22(20-10-6-4-7-11-20)23(16-26)21-12-8-5-9-13-21;2*1-2/h4-13,19,22-23H,2,14-15H2,1,3H3;2*1-2H3
InChIKeyRJEUZUNTOJIEAT-UHFFFAOYSA-N
MW415.62 g/mol
LogP8.00
Rot. Bonds6

About 5-(2,4-dimethyl-5-oxocyclopenten-1-yl)-2,3-diphenylhex-5-enenitrile;ethane

5-(2,4-dimethyl-5-oxocyclopenten-1-yl)-2,3-diphenylhex-5-enenitrile;ethane (PubChem CID 160641209) has the molecular formula C29H37NO and a molecular weight of 415.62 g/mol. Its IUPAC name is 5-(2,4-dimethyl-5-oxocyclopenten-1-yl)-2,3-diphenylhex-5-enenitrile;ethane.

Molecular Properties

Compound Name5-(2,4-dimethyl-5-oxocyclopenten-1-yl)-2,3-diphenylhex-5-enenitrile;ethane
PubChem CID160641209
Molecular FormulaC29H37NO
Molecular Weight415.62 g/mol
Exact Mass415.29
IUPAC Name5-(2,4-dimethyl-5-oxocyclopenten-1-yl)-2,3-diphenylhex-5-enenitrile;ethane
SMILESC=C(CC(c1ccccc1)C(C#N)c1ccccc1)C1=C(C)CC(C)C1=O.CC.CC
InChIInChI=1S/C25H25NO.2C2H6/c1-17-14-19(3)25(27)24(17)18(2)15-22(20-10-6-4-7-11-20)23(16-26)21-12-8-5-9-13-21;2*1-2/h4-13,19,22-23H,2,14-15H2,1,3H3;2*1-2H3
InChIKeyRJEUZUNTOJIEAT-UHFFFAOYSA-N
XLogP8.00
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.62
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dimethyl-5-oxocyclopenten-1-yl)-2,3-diphenylhex-5-enenitrile;ethane?
The IUPAC name of 5-(2,4-dimethyl-5-oxocyclopenten-1-yl)-2,3-diphenylhex-5-enenitrile;ethane (CID 160641209) is 5-(2,4-dimethyl-5-oxocyclopenten-1-yl)-2,3-diphenylhex-5-enenitrile;ethane.
What is the SMILES notation for 5-(2,4-dimethyl-5-oxocyclopenten-1-yl)-2,3-diphenylhex-5-enenitrile;ethane?
The canonical SMILES for 5-(2,4-dimethyl-5-oxocyclopenten-1-yl)-2,3-diphenylhex-5-enenitrile;ethane is C=C(CC(c1ccccc1)C(C#N)c1ccccc1)C1=C(C)CC(C)C1=O.CC.CC.
What is the InChIKey of 5-(2,4-dimethyl-5-oxocyclopenten-1-yl)-2,3-diphenylhex-5-enenitrile;ethane?
The InChIKey is RJEUZUNTOJIEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO.2C2H6/c1-17-14-19(3)25(27)24(17)18(2)15-22(20-10-6-4-7-11-20)23(16-26)21-12-8-5-9-13-21;2*1-2/h4-13,19,22-23H,2,14-15H2,1,3H3;2*1-2H3.
What are the key properties of 5-(2,4-dimethyl-5-oxocyclopenten-1-yl)-2,3-diphenylhex-5-enenitrile;ethane?
5-(2,4-dimethyl-5-oxocyclopenten-1-yl)-2,3-diphenylhex-5-enenitrile;ethane has a molecular weight of 415.62 g/mol, XLogP of 8.00, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dimethyl-5-oxocyclopenten-1-yl)-2,3-diphenylhex-5-enenitrile;ethane is sourced from PubChem (CID 160641209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).