5-(2,3-dimethyl-6-oxocyclohexen-1-yl)-2,3-diphenylhex-5-enenitrile

C26H27NO — CID 90347411

IUPAC5-(2,3-dimethyl-6-oxocyclohexen-1-yl)-2,3-diphenylhex-5-enenitrile
SMILESC=C(CC(c1ccccc1)C(C#N)c1ccccc1)C1=C(C)C(C)CCC1=O
InChIInChI=1S/C26H27NO/c1-18-14-15-25(28)26(20(18)3)19(2)16-23(21-10-6-4-7-11-21)24(17-27)22-12-8-5-9-13-22/h4-13,18,23-24H,2,14-16H2,1,3H3
InChIKeyMALYFMDCKZVIGC-UHFFFAOYSA-N
MW369.51 g/mol
LogP6.34
Rot. Bonds6

About 5-(2,3-dimethyl-6-oxocyclohexen-1-yl)-2,3-diphenylhex-5-enenitrile

5-(2,3-dimethyl-6-oxocyclohexen-1-yl)-2,3-diphenylhex-5-enenitrile (PubChem CID 90347411) has the molecular formula C26H27NO and a molecular weight of 369.51 g/mol. Its IUPAC name is 5-(2,3-dimethyl-6-oxocyclohexen-1-yl)-2,3-diphenylhex-5-enenitrile.

Molecular Properties

Compound Name5-(2,3-dimethyl-6-oxocyclohexen-1-yl)-2,3-diphenylhex-5-enenitrile
PubChem CID90347411
Molecular FormulaC26H27NO
Molecular Weight369.51 g/mol
Exact Mass369.21
IUPAC Name5-(2,3-dimethyl-6-oxocyclohexen-1-yl)-2,3-diphenylhex-5-enenitrile
SMILESC=C(CC(c1ccccc1)C(C#N)c1ccccc1)C1=C(C)C(C)CCC1=O
InChIInChI=1S/C26H27NO/c1-18-14-15-25(28)26(20(18)3)19(2)16-23(21-10-6-4-7-11-21)24(17-27)22-12-8-5-9-13-22/h4-13,18,23-24H,2,14-16H2,1,3H3
InChIKeyMALYFMDCKZVIGC-UHFFFAOYSA-N
XLogP6.34
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.51
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dimethyl-6-oxocyclohexen-1-yl)-2,3-diphenylhex-5-enenitrile?
The IUPAC name of 5-(2,3-dimethyl-6-oxocyclohexen-1-yl)-2,3-diphenylhex-5-enenitrile (CID 90347411) is 5-(2,3-dimethyl-6-oxocyclohexen-1-yl)-2,3-diphenylhex-5-enenitrile.
What is the SMILES notation for 5-(2,3-dimethyl-6-oxocyclohexen-1-yl)-2,3-diphenylhex-5-enenitrile?
The canonical SMILES for 5-(2,3-dimethyl-6-oxocyclohexen-1-yl)-2,3-diphenylhex-5-enenitrile is C=C(CC(c1ccccc1)C(C#N)c1ccccc1)C1=C(C)C(C)CCC1=O.
What is the InChIKey of 5-(2,3-dimethyl-6-oxocyclohexen-1-yl)-2,3-diphenylhex-5-enenitrile?
The InChIKey is MALYFMDCKZVIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO/c1-18-14-15-25(28)26(20(18)3)19(2)16-23(21-10-6-4-7-11-21)24(17-27)22-12-8-5-9-13-22/h4-13,18,23-24H,2,14-16H2,1,3H3.
What are the key properties of 5-(2,3-dimethyl-6-oxocyclohexen-1-yl)-2,3-diphenylhex-5-enenitrile?
5-(2,3-dimethyl-6-oxocyclohexen-1-yl)-2,3-diphenylhex-5-enenitrile has a molecular weight of 369.51 g/mol, XLogP of 6.34, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dimethyl-6-oxocyclohexen-1-yl)-2,3-diphenylhex-5-enenitrile is sourced from PubChem (CID 90347411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).