2,3-diphenyl-5-(2,4,4-trimethyl-5-oxocyclopenten-1-yl)hex-5-enenitrile;ethane

C30H39NO — CID 160525598

IUPAC2,3-diphenyl-5-(2,4,4-trimethyl-5-oxocyclopenten-1-yl)hex-5-enenitrile;ethane
SMILESC=C(CC(c1ccccc1)C(C#N)c1ccccc1)C1=C(C)CC(C)(C)C1=O.CC.CC
InChIInChI=1S/C26H27NO.2C2H6/c1-18(24-19(2)16-26(3,4)25(24)28)15-22(20-11-7-5-8-12-20)23(17-27)21-13-9-6-10-14-21;2*1-2/h5-14,22-23H,1,15-16H2,2-4H3;2*1-2H3
InChIKeyQUVPTADTTWQQAZ-UHFFFAOYSA-N
MW429.65 g/mol
LogP8.39
Rot. Bonds6

About 2,3-diphenyl-5-(2,4,4-trimethyl-5-oxocyclopenten-1-yl)hex-5-enenitrile;ethane

2,3-diphenyl-5-(2,4,4-trimethyl-5-oxocyclopenten-1-yl)hex-5-enenitrile;ethane (PubChem CID 160525598) has the molecular formula C30H39NO and a molecular weight of 429.65 g/mol. Its IUPAC name is 2,3-diphenyl-5-(2,4,4-trimethyl-5-oxocyclopenten-1-yl)hex-5-enenitrile;ethane.

Molecular Properties

Compound Name2,3-diphenyl-5-(2,4,4-trimethyl-5-oxocyclopenten-1-yl)hex-5-enenitrile;ethane
PubChem CID160525598
Molecular FormulaC30H39NO
Molecular Weight429.65 g/mol
Exact Mass429.30
IUPAC Name2,3-diphenyl-5-(2,4,4-trimethyl-5-oxocyclopenten-1-yl)hex-5-enenitrile;ethane
SMILESC=C(CC(c1ccccc1)C(C#N)c1ccccc1)C1=C(C)CC(C)(C)C1=O.CC.CC
InChIInChI=1S/C26H27NO.2C2H6/c1-18(24-19(2)16-26(3,4)25(24)28)15-22(20-11-7-5-8-12-20)23(17-27)21-13-9-6-10-14-21;2*1-2/h5-14,22-23H,1,15-16H2,2-4H3;2*1-2H3
InChIKeyQUVPTADTTWQQAZ-UHFFFAOYSA-N
XLogP8.39
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.65
LogP ≤ 58.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3-diphenyl-5-(2,4,4-trimethyl-5-oxocyclopenten-1-yl)hex-5-enenitrile;ethane?
The IUPAC name of 2,3-diphenyl-5-(2,4,4-trimethyl-5-oxocyclopenten-1-yl)hex-5-enenitrile;ethane (CID 160525598) is 2,3-diphenyl-5-(2,4,4-trimethyl-5-oxocyclopenten-1-yl)hex-5-enenitrile;ethane.
What is the SMILES notation for 2,3-diphenyl-5-(2,4,4-trimethyl-5-oxocyclopenten-1-yl)hex-5-enenitrile;ethane?
The canonical SMILES for 2,3-diphenyl-5-(2,4,4-trimethyl-5-oxocyclopenten-1-yl)hex-5-enenitrile;ethane is C=C(CC(c1ccccc1)C(C#N)c1ccccc1)C1=C(C)CC(C)(C)C1=O.CC.CC.
What is the InChIKey of 2,3-diphenyl-5-(2,4,4-trimethyl-5-oxocyclopenten-1-yl)hex-5-enenitrile;ethane?
The InChIKey is QUVPTADTTWQQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO.2C2H6/c1-18(24-19(2)16-26(3,4)25(24)28)15-22(20-11-7-5-8-12-20)23(17-27)21-13-9-6-10-14-21;2*1-2/h5-14,22-23H,1,15-16H2,2-4H3;2*1-2H3.
What are the key properties of 2,3-diphenyl-5-(2,4,4-trimethyl-5-oxocyclopenten-1-yl)hex-5-enenitrile;ethane?
2,3-diphenyl-5-(2,4,4-trimethyl-5-oxocyclopenten-1-yl)hex-5-enenitrile;ethane has a molecular weight of 429.65 g/mol, XLogP of 8.39, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diphenyl-5-(2,4,4-trimethyl-5-oxocyclopenten-1-yl)hex-5-enenitrile;ethane is sourced from PubChem (CID 160525598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).