(E)-1-(4-hydroxyphenyl)-3-[5-(2-methylbut-3-en-2-yl)-2,4-di(propan-2-yloxy)phenyl]prop-2-en-1-one

C26H32O4 — CID 18178853

About (E)-1-(4-hydroxyphenyl)-3-[5-(2-methylbut-3-en-2-yl)-2,4-di(propan-2-yloxy)phenyl]prop-2-en-1-one

(E)-1-(4-hydroxyphenyl)-3-[5-(2-methylbut-3-en-2-yl)-2,4-di(propan-2-yloxy)phenyl]prop-2-en-1-one (PubChem CID 18178853) has the molecular formula C26H32O4 and a molecular weight of 408.54 g/mol. Its IUPAC name is (E)-1-(4-hydroxyphenyl)-3-[5-(2-methylbut-3-en-2-yl)-2,4-di(propan-2-yloxy)phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-(4-hydroxyphenyl)-3-[5-(2-methylbut-3-en-2-yl)-2,4-di(propan-2-yloxy)phenyl]prop-2-en-1-one
• PubChem CID: 18178853
• Molecular Formula: C26H32O4
• Molecular Weight: 408.54 g/mol
• Exact Mass: 408.23
• IUPAC Name: (E)-1-(4-hydroxyphenyl)-3-[5-(2-methylbut-3-en-2-yl)-2,4-di(propan-2-yloxy)phenyl]prop-2-en-1-one
• SMILES: C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC(C)C)cc1OC(C)C
• InChI: InChI=1S/C26H32O4/c1-8-26(6,7)22-15-20(11-14-23(28)19-9-12-21(27)13-10-19)24(29-17(2)3)16-25(22)30-18(4)5/h8-18,27H,1H2,2-7H3/b14-11+
• InChIKey: JUDRHYGIMIQJNU-SDNWHVSQSA-N
• XLogP: 6.33
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.54
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-hydroxyphenyl)-3-[5-(2-methylbut-3-en-2-yl)-2,4-di(propan-2-yloxy)phenyl]prop-2-en-1-one?

The IUPAC name of (E)-1-(4-hydroxyphenyl)-3-[5-(2-methylbut-3-en-2-yl)-2,4-di(propan-2-yloxy)phenyl]prop-2-en-1-one (CID 18178853) is (E)-1-(4-hydroxyphenyl)-3-[5-(2-methylbut-3-en-2-yl)-2,4-di(propan-2-yloxy)phenyl]prop-2-en-1-one.

What is the SMILES notation for (E)-1-(4-hydroxyphenyl)-3-[5-(2-methylbut-3-en-2-yl)-2,4-di(propan-2-yloxy)phenyl]prop-2-en-1-one?

The canonical SMILES for (E)-1-(4-hydroxyphenyl)-3-[5-(2-methylbut-3-en-2-yl)-2,4-di(propan-2-yloxy)phenyl]prop-2-en-1-one is C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC(C)C)cc1OC(C)C.

What is the InChIKey of (E)-1-(4-hydroxyphenyl)-3-[5-(2-methylbut-3-en-2-yl)-2,4-di(propan-2-yloxy)phenyl]prop-2-en-1-one?

The InChIKey is JUDRHYGIMIQJNU-SDNWHVSQSA-N. The full InChI is InChI=1S/C26H32O4/c1-8-26(6,7)22-15-20(11-14-23(28)19-9-12-21(27)13-10-19)24(29-17(2)3)16-25(22)30-18(4)5/h8-18,27H,1H2,2-7H3/b14-11+.

What are the key properties of (E)-1-(4-hydroxyphenyl)-3-[5-(2-methylbut-3-en-2-yl)-2,4-di(propan-2-yloxy)phenyl]prop-2-en-1-one?

(E)-1-(4-hydroxyphenyl)-3-[5-(2-methylbut-3-en-2-yl)-2,4-di(propan-2-yloxy)phenyl]prop-2-en-1-one has a molecular weight of 408.54 g/mol, XLogP of 6.33, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-(4-hydroxyphenyl)-3-[5-(2-methylbut-3-en-2-yl)-2,4-di(propan-2-yloxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 18178853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).