3-[2-tert-butyl-3,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one

C27H36O4 — CID 54426492

About 3-[2-tert-butyl-3,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one

3-[2-tert-butyl-3,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one (PubChem CID 54426492) has the molecular formula C27H36O4 and a molecular weight of 424.58 g/mol. Its IUPAC name is 3-[2-tert-butyl-3,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: 3-[2-tert-butyl-3,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one
• PubChem CID: 54426492
• Molecular Formula: C27H36O4
• Molecular Weight: 424.58 g/mol
• Exact Mass: 424.26
• IUPAC Name: 3-[2-tert-butyl-3,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one
• SMILES: CC(C)(C)Oc1cc(C=CC(=O)c2ccc(O)cc2)c(C(C)(C)C)c(OC(C)(C)C)c1
• InChI: InChI=1S/C27H36O4/c1-25(2,3)24-19(12-15-22(29)18-10-13-20(28)14-11-18)16-21(30-26(4,5)6)17-23(24)31-27(7,8)9/h10-17,28H,1-9H3
• InChIKey: WELRDSNAEUQZEG-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.58
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	1
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-[2-tert-butyl-3,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one?

The IUPAC name of 3-[2-tert-butyl-3,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one (CID 54426492) is 3-[2-tert-butyl-3,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one.

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

The canonical SMILES for 3-[2-tert-butyl-3,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one is CC(C)(C)Oc1cc(C=CC(=O)c2ccc(O)cc2)c(C(C)(C)C)c(OC(C)(C)C)c1.

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

The InChIKey is WELRDSNAEUQZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O4/c1-25(2,3)24-19(12-15-22(29)18-10-13-20(28)14-11-18)16-21(30-26(4,5)6)17-23(24)31-27(7,8)9/h10-17,28H,1-9H3.

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

3-[2-tert-butyl-3,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one has a molecular weight of 424.58 g/mol, XLogP of 6.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-tert-butyl-3,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 54426492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).