1-(2-butoxyphenyl)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]prop-2-en-1-one

C31H37NO3 — CID 69216160

About 1-(2-butoxyphenyl)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]prop-2-en-1-one

1-(2-butoxyphenyl)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]prop-2-en-1-one (PubChem CID 69216160) has the molecular formula C31H37NO3 and a molecular weight of 471.64 g/mol. Its IUPAC name is 1-(2-butoxyphenyl)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-(2-butoxyphenyl)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]prop-2-en-1-one
• PubChem CID: 69216160
• Molecular Formula: C31H37NO3
• Molecular Weight: 471.64 g/mol
• Exact Mass: 471.28
• IUPAC Name: 1-(2-butoxyphenyl)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]prop-2-en-1-one
• SMILES: CCCCOc1ccccc1C(=O)C=Cc1cc(-c2cc(C)cc(C)c2)ccc1OCCN(C)C
• InChI: InChI=1S/C31H37NO3/c1-6-7-17-34-31-11-9-8-10-28(31)29(33)14-12-26-22-25(27-20-23(2)19-24(3)21-27)13-15-30(26)35-18-16-32(4)5/h8-15,19-22H,6-7,16-18H2,1-5H3
• InChIKey: GKLKSPKCCBFJNY-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 38.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.64
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2-butoxyphenyl)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]prop-2-en-1-one?

The IUPAC name of 1-(2-butoxyphenyl)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]prop-2-en-1-one (CID 69216160) is 1-(2-butoxyphenyl)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]prop-2-en-1-one.

What is the SMILES notation for 1-(2-butoxyphenyl)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]prop-2-en-1-one?

The canonical SMILES for 1-(2-butoxyphenyl)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]prop-2-en-1-one is CCCCOc1ccccc1C(=O)C=Cc1cc(-c2cc(C)cc(C)c2)ccc1OCCN(C)C.

What is the InChIKey of 1-(2-butoxyphenyl)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]prop-2-en-1-one?

The InChIKey is GKLKSPKCCBFJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37NO3/c1-6-7-17-34-31-11-9-8-10-28(31)29(33)14-12-26-22-25(27-20-23(2)19-24(3)21-27)13-15-30(26)35-18-16-32(4)5/h8-15,19-22H,6-7,16-18H2,1-5H3.

What are the key properties of 1-(2-butoxyphenyl)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]prop-2-en-1-one?

1-(2-butoxyphenyl)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]prop-2-en-1-one has a molecular weight of 471.64 g/mol, XLogP of 6.99, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-butoxyphenyl)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 69216160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).