3-[(E)-3-oxo-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzonitrile

C25H27NO — CID 50925607

IUPAC3-[(E)-3-oxo-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzonitrile
SMILESCc1cc2c(cc1C(=O)/C=C/c1cccc(C#N)c1)C(C)(C)CCC2(C)C
InChIInChI=1S/C25H27NO/c1-17-13-21-22(25(4,5)12-11-24(21,2)3)15-20(17)23(27)10-9-18-7-6-8-19(14-18)16-26/h6-10,13-15H,11-12H2,1-5H3/b10-9+
InChIKeyZNBAFWVRCLEBNT-MDZDMXLPSA-N
MW357.50 g/mol
LogP6.11
Rot. Bonds3

About 3-[(E)-3-oxo-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzonitrile

3-[(E)-3-oxo-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzonitrile (PubChem CID 50925607) has the molecular formula C25H27NO and a molecular weight of 357.50 g/mol. Its IUPAC name is 3-[(E)-3-oxo-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzonitrile.

Molecular Properties

Compound Name3-[(E)-3-oxo-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzonitrile
PubChem CID50925607
Molecular FormulaC25H27NO
Molecular Weight357.50 g/mol
Exact Mass357.21
IUPAC Name3-[(E)-3-oxo-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzonitrile
SMILESCc1cc2c(cc1C(=O)/C=C/c1cccc(C#N)c1)C(C)(C)CCC2(C)C
InChIInChI=1S/C25H27NO/c1-17-13-21-22(25(4,5)12-11-24(21,2)3)15-20(17)23(27)10-9-18-7-6-8-19(14-18)16-26/h6-10,13-15H,11-12H2,1-5H3/b10-9+
InChIKeyZNBAFWVRCLEBNT-MDZDMXLPSA-N
XLogP6.11
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.50
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-oxo-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzonitrile?
The IUPAC name of 3-[(E)-3-oxo-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzonitrile (CID 50925607) is 3-[(E)-3-oxo-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzonitrile.
What is the SMILES notation for 3-[(E)-3-oxo-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzonitrile?
The canonical SMILES for 3-[(E)-3-oxo-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzonitrile is Cc1cc2c(cc1C(=O)/C=C/c1cccc(C#N)c1)C(C)(C)CCC2(C)C.
What is the InChIKey of 3-[(E)-3-oxo-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzonitrile?
The InChIKey is ZNBAFWVRCLEBNT-MDZDMXLPSA-N. The full InChI is InChI=1S/C25H27NO/c1-17-13-21-22(25(4,5)12-11-24(21,2)3)15-20(17)23(27)10-9-18-7-6-8-19(14-18)16-26/h6-10,13-15H,11-12H2,1-5H3/b10-9+.
What are the key properties of 3-[(E)-3-oxo-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzonitrile?
3-[(E)-3-oxo-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzonitrile has a molecular weight of 357.50 g/mol, XLogP of 6.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-oxo-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzonitrile is sourced from PubChem (CID 50925607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).