3-[3,5-bis[(2-methylpropan-2-yl)oxy]-2-propylphenyl]-1-(4-methoxyphenyl)prop-2-en-1-one

C27H36O4 — CID 54312481

About 3-[3,5-bis[(2-methylpropan-2-yl)oxy]-2-propylphenyl]-1-(4-methoxyphenyl)prop-2-en-1-one

3-[3,5-bis[(2-methylpropan-2-yl)oxy]-2-propylphenyl]-1-(4-methoxyphenyl)prop-2-en-1-one (PubChem CID 54312481) has the molecular formula C27H36O4 and a molecular weight of 424.58 g/mol. Its IUPAC name is 3-[3,5-bis[(2-methylpropan-2-yl)oxy]-2-propylphenyl]-1-(4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: 3-[3,5-bis[(2-methylpropan-2-yl)oxy]-2-propylphenyl]-1-(4-methoxyphenyl)prop-2-en-1-one
• PubChem CID: 54312481
• Molecular Formula: C27H36O4
• Molecular Weight: 424.58 g/mol
• Exact Mass: 424.26
• IUPAC Name: 3-[3,5-bis[(2-methylpropan-2-yl)oxy]-2-propylphenyl]-1-(4-methoxyphenyl)prop-2-en-1-one
• SMILES: CCCc1c(C=CC(=O)c2ccc(OC)cc2)cc(OC(C)(C)C)cc1OC(C)(C)C
• InChI: InChI=1S/C27H36O4/c1-9-10-23-20(13-16-24(28)19-11-14-21(29-8)15-12-19)17-22(30-26(2,3)4)18-25(23)31-27(5,6)7/h11-18H,9-10H2,1-8H3
• InChIKey: SLWGJPGFARJCET-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.58
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis[(2-methylpropan-2-yl)oxy]-2-propylphenyl]-1-(4-methoxyphenyl)prop-2-en-1-one?

The IUPAC name of 3-[3,5-bis[(2-methylpropan-2-yl)oxy]-2-propylphenyl]-1-(4-methoxyphenyl)prop-2-en-1-one (CID 54312481) is 3-[3,5-bis[(2-methylpropan-2-yl)oxy]-2-propylphenyl]-1-(4-methoxyphenyl)prop-2-en-1-one.

What is the SMILES notation for 3-[3,5-bis[(2-methylpropan-2-yl)oxy]-2-propylphenyl]-1-(4-methoxyphenyl)prop-2-en-1-one?

The canonical SMILES for 3-[3,5-bis[(2-methylpropan-2-yl)oxy]-2-propylphenyl]-1-(4-methoxyphenyl)prop-2-en-1-one is CCCc1c(C=CC(=O)c2ccc(OC)cc2)cc(OC(C)(C)C)cc1OC(C)(C)C.

What is the InChIKey of 3-[3,5-bis[(2-methylpropan-2-yl)oxy]-2-propylphenyl]-1-(4-methoxyphenyl)prop-2-en-1-one?

The InChIKey is SLWGJPGFARJCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O4/c1-9-10-23-20(13-16-24(28)19-11-14-21(29-8)15-12-19)17-22(30-26(2,3)4)18-25(23)31-27(5,6)7/h11-18H,9-10H2,1-8H3.

What are the key properties of 3-[3,5-bis[(2-methylpropan-2-yl)oxy]-2-propylphenyl]-1-(4-methoxyphenyl)prop-2-en-1-one?

3-[3,5-bis[(2-methylpropan-2-yl)oxy]-2-propylphenyl]-1-(4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 424.58 g/mol, XLogP of 6.90, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3,5-bis[(2-methylpropan-2-yl)oxy]-2-propylphenyl]-1-(4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 54312481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).