methyl (E)-3-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)phenyl]prop-2-enoate

C25H28O3 — CID 121474344

About methyl (E)-3-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)phenyl]prop-2-enoate

methyl (E)-3-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)phenyl]prop-2-enoate (PubChem CID 121474344) has the molecular formula C25H28O3 and a molecular weight of 376.50 g/mol. Its IUPAC name is methyl (E)-3-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-3-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)phenyl]prop-2-enoate
• PubChem CID: 121474344
• Molecular Formula: C25H28O3
• Molecular Weight: 376.50 g/mol
• Exact Mass: 376.20
• IUPAC Name: methyl (E)-3-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)phenyl]prop-2-enoate
• SMILES: COC(=O)/C=C/c1ccc(C(=O)c2ccc3c(c2)C(C)(C)CCC3(C)C)cc1
• InChI: InChI=1S/C25H28O3/c1-24(2)14-15-25(3,4)21-16-19(11-12-20(21)24)23(27)18-9-6-17(7-10-18)8-13-22(26)28-5/h6-13,16H,14-15H2,1-5H3/b13-8+
• InChIKey: VFDCLAQCHYOKPF-MDWZMJQESA-N
• XLogP: 5.45
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	376.50
LogP ≤ 5	5.45
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 methyl (E)-3-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)phenyl]prop-2-enoate?

The IUPAC name of methyl (E)-3-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)phenyl]prop-2-enoate (CID 121474344) is methyl (E)-3-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)phenyl]prop-2-enoate.

What is the SMILES notation for methyl (E)-3-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)phenyl]prop-2-enoate?

The canonical SMILES for methyl (E)-3-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)phenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(C(=O)c2ccc3c(c2)C(C)(C)CCC3(C)C)cc1.

What is the InChIKey of methyl (E)-3-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)phenyl]prop-2-enoate?

The InChIKey is VFDCLAQCHYOKPF-MDWZMJQESA-N. The full InChI is InChI=1S/C25H28O3/c1-24(2)14-15-25(3,4)21-16-19(11-12-20(21)24)23(27)18-9-6-17(7-10-18)8-13-22(26)28-5/h6-13,16H,14-15H2,1-5H3/b13-8+.

What are the key properties of methyl (E)-3-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)phenyl]prop-2-enoate?

methyl (E)-3-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)phenyl]prop-2-enoate has a molecular weight of 376.50 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-3-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)phenyl]prop-2-enoate is sourced from PubChem (CID 121474344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).