(E)-1-[2-hydroxy-4-methyl-3-(3-methylbut-2-enyl)phenyl]-3-(4-methoxy-2-phenylmethoxyphenyl)prop-2-en-1-one

C29H30O4 — CID 158805588

About (E)-1-[2-hydroxy-4-methyl-3-(3-methylbut-2-enyl)phenyl]-3-(4-methoxy-2-phenylmethoxyphenyl)prop-2-en-1-one

(E)-1-[2-hydroxy-4-methyl-3-(3-methylbut-2-enyl)phenyl]-3-(4-methoxy-2-phenylmethoxyphenyl)prop-2-en-1-one (PubChem CID 158805588) has the molecular formula C29H30O4 and a molecular weight of 442.56 g/mol. Its IUPAC name is (E)-1-[2-hydroxy-4-methyl-3-(3-methylbut-2-enyl)phenyl]-3-(4-methoxy-2-phenylmethoxyphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[2-hydroxy-4-methyl-3-(3-methylbut-2-enyl)phenyl]-3-(4-methoxy-2-phenylmethoxyphenyl)prop-2-en-1-one
• PubChem CID: 158805588
• Molecular Formula: C29H30O4
• Molecular Weight: 442.56 g/mol
• Exact Mass: 442.21
• IUPAC Name: (E)-1-[2-hydroxy-4-methyl-3-(3-methylbut-2-enyl)phenyl]-3-(4-methoxy-2-phenylmethoxyphenyl)prop-2-en-1-one
• SMILES: COc1ccc(/C=C/C(=O)c2ccc(C)c(CC=C(C)C)c2O)c(OCc2ccccc2)c1
• InChI: InChI=1S/C29H30O4/c1-20(2)10-15-25-21(3)11-16-26(29(25)31)27(30)17-13-23-12-14-24(32-4)18-28(23)33-19-22-8-6-5-7-9-22/h5-14,16-18,31H,15,19H2,1-4H3/b17-13+
• InChIKey: WBOJLZVXTHCBTI-GHRIWEEISA-N
• XLogP: 6.69
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.56
LogP ≤ 5	6.69
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-[2-hydroxy-4-methyl-3-(3-methylbut-2-enyl)phenyl]-3-(4-methoxy-2-phenylmethoxyphenyl)prop-2-en-1-one?

The IUPAC name of (E)-1-[2-hydroxy-4-methyl-3-(3-methylbut-2-enyl)phenyl]-3-(4-methoxy-2-phenylmethoxyphenyl)prop-2-en-1-one (CID 158805588) is (E)-1-[2-hydroxy-4-methyl-3-(3-methylbut-2-enyl)phenyl]-3-(4-methoxy-2-phenylmethoxyphenyl)prop-2-en-1-one.

What is the SMILES notation for (E)-1-[2-hydroxy-4-methyl-3-(3-methylbut-2-enyl)phenyl]-3-(4-methoxy-2-phenylmethoxyphenyl)prop-2-en-1-one?

The canonical SMILES for (E)-1-[2-hydroxy-4-methyl-3-(3-methylbut-2-enyl)phenyl]-3-(4-methoxy-2-phenylmethoxyphenyl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2ccc(C)c(CC=C(C)C)c2O)c(OCc2ccccc2)c1.

What is the InChIKey of (E)-1-[2-hydroxy-4-methyl-3-(3-methylbut-2-enyl)phenyl]-3-(4-methoxy-2-phenylmethoxyphenyl)prop-2-en-1-one?

The InChIKey is WBOJLZVXTHCBTI-GHRIWEEISA-N. The full InChI is InChI=1S/C29H30O4/c1-20(2)10-15-25-21(3)11-16-26(29(25)31)27(30)17-13-23-12-14-24(32-4)18-28(23)33-19-22-8-6-5-7-9-22/h5-14,16-18,31H,15,19H2,1-4H3/b17-13+.

What are the key properties of (E)-1-[2-hydroxy-4-methyl-3-(3-methylbut-2-enyl)phenyl]-3-(4-methoxy-2-phenylmethoxyphenyl)prop-2-en-1-one?

(E)-1-[2-hydroxy-4-methyl-3-(3-methylbut-2-enyl)phenyl]-3-(4-methoxy-2-phenylmethoxyphenyl)prop-2-en-1-one has a molecular weight of 442.56 g/mol, XLogP of 6.69, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[2-hydroxy-4-methyl-3-(3-methylbut-2-enyl)phenyl]-3-(4-methoxy-2-phenylmethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 158805588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).