(E)-3-(4-methylsulfonylphenyl)-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-en-1-one

C24H28O3S — CID 14327182

About (E)-3-(4-methylsulfonylphenyl)-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-en-1-one

(E)-3-(4-methylsulfonylphenyl)-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-en-1-one (PubChem CID 14327182) has the molecular formula C24H28O3S and a molecular weight of 396.55 g/mol. Its IUPAC name is (E)-3-(4-methylsulfonylphenyl)-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-(4-methylsulfonylphenyl)-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-en-1-one
• PubChem CID: 14327182
• Molecular Formula: C24H28O3S
• Molecular Weight: 396.55 g/mol
• Exact Mass: 396.18
• IUPAC Name: (E)-3-(4-methylsulfonylphenyl)-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-en-1-one
• SMILES: CC1(C)CCC(C)(C)c2cc(C(=O)/C=C/c3ccc(S(C)(=O)=O)cc3)ccc21
• InChI: InChI=1S/C24H28O3S/c1-23(2)14-15-24(3,4)21-16-18(9-12-20(21)23)22(25)13-8-17-6-10-19(11-7-17)28(5,26)27/h6-13,16H,14-15H2,1-5H3/b13-8+
• InChIKey: ZLYLPLOVVVEREZ-MDWZMJQESA-N
• XLogP: 5.34
• TPSA: 51.21 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.55
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methylsulfonylphenyl)-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-en-1-one?

The IUPAC name of (E)-3-(4-methylsulfonylphenyl)-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-en-1-one (CID 14327182) is (E)-3-(4-methylsulfonylphenyl)-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-en-1-one.

What is the SMILES notation for (E)-3-(4-methylsulfonylphenyl)-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-en-1-one?

The canonical SMILES for (E)-3-(4-methylsulfonylphenyl)-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-en-1-one is CC1(C)CCC(C)(C)c2cc(C(=O)/C=C/c3ccc(S(C)(=O)=O)cc3)ccc21.

What is the InChIKey of (E)-3-(4-methylsulfonylphenyl)-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-en-1-one?

The InChIKey is ZLYLPLOVVVEREZ-MDWZMJQESA-N. The full InChI is InChI=1S/C24H28O3S/c1-23(2)14-15-24(3,4)21-16-18(9-12-20(21)23)22(25)13-8-17-6-10-19(11-7-17)28(5,26)27/h6-13,16H,14-15H2,1-5H3/b13-8+.

What are the key properties of (E)-3-(4-methylsulfonylphenyl)-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-en-1-one?

(E)-3-(4-methylsulfonylphenyl)-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-en-1-one has a molecular weight of 396.55 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(4-methylsulfonylphenyl)-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 14327182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).