(E)-3-(2,5-dimethoxyphenyl)-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one;(E)-1-(2-hydroxy-5-methoxyphenyl)-3-(2-methoxyphenyl)prop-2-en-1-one

C35H34O8 — CID 130277777

About (E)-3-(2,5-dimethoxyphenyl)-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one;(E)-1-(2-hydroxy-5-methoxyphenyl)-3-(2-methoxyphenyl)prop-2-en-1-one

(E)-3-(2,5-dimethoxyphenyl)-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one;(E)-1-(2-hydroxy-5-methoxyphenyl)-3-(2-methoxyphenyl)prop-2-en-1-one (PubChem CID 130277777) has the molecular formula C35H34O8 and a molecular weight of 582.65 g/mol. Its IUPAC name is (E)-3-(2,5-dimethoxyphenyl)-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one;(E)-1-(2-hydroxy-5-methoxyphenyl)-3-(2-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-(2,5-dimethoxyphenyl)-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one;(E)-1-(2-hydroxy-5-methoxyphenyl)-3-(2-methoxyphenyl)prop-2-en-1-one
• PubChem CID: 130277777
• Molecular Formula: C35H34O8
• Molecular Weight: 582.65 g/mol
• Exact Mass: 582.23
• IUPAC Name: (E)-3-(2,5-dimethoxyphenyl)-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one;(E)-1-(2-hydroxy-5-methoxyphenyl)-3-(2-methoxyphenyl)prop-2-en-1-one
• SMILES: COc1ccc(O)c(C(=O)/C=C/c2ccccc2OC)c1.COc1ccc(OC)c(/C=C/C(=O)c2cc(C)ccc2O)c1
• InChI: InChI=1S/C18H18O4.C17H16O4/c1-12-4-7-16(19)15(10-12)17(20)8-5-13-11-14(21-2)6-9-18(13)22-3;1-20-13-8-10-16(19)14(11-13)15(18)9-7-12-5-3-4-6-17(12)21-2/h4-11,19H,1-3H3;3-11,19H,1-2H3/b8-5+;9-7+
• InChIKey: FAIGCSWOGNRYAD-KIGPBGKYSA-N
• XLogP: 6.92
• TPSA: 111.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.65
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,5-dimethoxyphenyl)-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one;(E)-1-(2-hydroxy-5-methoxyphenyl)-3-(2-methoxyphenyl)prop-2-en-1-one?

The IUPAC name of (E)-3-(2,5-dimethoxyphenyl)-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one;(E)-1-(2-hydroxy-5-methoxyphenyl)-3-(2-methoxyphenyl)prop-2-en-1-one (CID 130277777) is (E)-3-(2,5-dimethoxyphenyl)-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one;(E)-1-(2-hydroxy-5-methoxyphenyl)-3-(2-methoxyphenyl)prop-2-en-1-one.

What is the SMILES notation for (E)-3-(2,5-dimethoxyphenyl)-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one;(E)-1-(2-hydroxy-5-methoxyphenyl)-3-(2-methoxyphenyl)prop-2-en-1-one?

The canonical SMILES for (E)-3-(2,5-dimethoxyphenyl)-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one;(E)-1-(2-hydroxy-5-methoxyphenyl)-3-(2-methoxyphenyl)prop-2-en-1-one is COc1ccc(O)c(C(=O)/C=C/c2ccccc2OC)c1.COc1ccc(OC)c(/C=C/C(=O)c2cc(C)ccc2O)c1.

What is the InChIKey of (E)-3-(2,5-dimethoxyphenyl)-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one;(E)-1-(2-hydroxy-5-methoxyphenyl)-3-(2-methoxyphenyl)prop-2-en-1-one?

The InChIKey is FAIGCSWOGNRYAD-KIGPBGKYSA-N. The full InChI is InChI=1S/C18H18O4.C17H16O4/c1-12-4-7-16(19)15(10-12)17(20)8-5-13-11-14(21-2)6-9-18(13)22-3;1-20-13-8-10-16(19)14(11-13)15(18)9-7-12-5-3-4-6-17(12)21-2/h4-11,19H,1-3H3;3-11,19H,1-2H3/b8-5+;9-7+.

What are the key properties of (E)-3-(2,5-dimethoxyphenyl)-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one;(E)-1-(2-hydroxy-5-methoxyphenyl)-3-(2-methoxyphenyl)prop-2-en-1-one?

(E)-3-(2,5-dimethoxyphenyl)-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one;(E)-1-(2-hydroxy-5-methoxyphenyl)-3-(2-methoxyphenyl)prop-2-en-1-one has a molecular weight of 582.65 g/mol, XLogP of 6.92, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(2,5-dimethoxyphenyl)-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one;(E)-1-(2-hydroxy-5-methoxyphenyl)-3-(2-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 130277777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).