(E)-3-[4-(dimethylamino)phenyl]-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-2-en-1-one

C26H33NO — CID 52949906

About (E)-3-[4-(dimethylamino)phenyl]-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-2-en-1-one

(E)-3-[4-(dimethylamino)phenyl]-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-2-en-1-one (PubChem CID 52949906) has the molecular formula C26H33NO and a molecular weight of 375.56 g/mol. Its IUPAC name is (E)-3-[4-(dimethylamino)phenyl]-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[4-(dimethylamino)phenyl]-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-2-en-1-one
• PubChem CID: 52949906
• Molecular Formula: C26H33NO
• Molecular Weight: 375.56 g/mol
• Exact Mass: 375.26
• IUPAC Name: (E)-3-[4-(dimethylamino)phenyl]-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-2-en-1-one
• SMILES: Cc1cc2c(cc1C(=O)/C=C/c1ccc(N(C)C)cc1)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C26H33NO/c1-18-16-22-23(26(4,5)15-14-25(22,2)3)17-21(18)24(28)13-10-19-8-11-20(12-9-19)27(6)7/h8-13,16-17H,14-15H2,1-7H3/b13-10+
• InChIKey: OBGMYSNLDMVQKW-JLHYYAGUSA-N
• XLogP: 6.31
• TPSA: 20.31 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	375.56
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(dimethylamino)phenyl]-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-2-en-1-one?

The IUPAC name of (E)-3-[4-(dimethylamino)phenyl]-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-2-en-1-one (CID 52949906) is (E)-3-[4-(dimethylamino)phenyl]-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-2-en-1-one.

What is the SMILES notation for (E)-3-[4-(dimethylamino)phenyl]-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-2-en-1-one?

The canonical SMILES for (E)-3-[4-(dimethylamino)phenyl]-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-2-en-1-one is Cc1cc2c(cc1C(=O)/C=C/c1ccc(N(C)C)cc1)C(C)(C)CCC2(C)C.

What is the InChIKey of (E)-3-[4-(dimethylamino)phenyl]-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-2-en-1-one?

The InChIKey is OBGMYSNLDMVQKW-JLHYYAGUSA-N. The full InChI is InChI=1S/C26H33NO/c1-18-16-22-23(26(4,5)15-14-25(22,2)3)17-21(18)24(28)13-10-19-8-11-20(12-9-19)27(6)7/h8-13,16-17H,14-15H2,1-7H3/b13-10+.

What are the key properties of (E)-3-[4-(dimethylamino)phenyl]-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-2-en-1-one?

(E)-3-[4-(dimethylamino)phenyl]-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-2-en-1-one has a molecular weight of 375.56 g/mol, XLogP of 6.31, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-(dimethylamino)phenyl]-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 52949906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).