(E)-1-(2,5-dimethoxyphenyl)-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]prop-2-en-1-one

C26H26O5 — CID 19568773

About (E)-1-(2,5-dimethoxyphenyl)-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]prop-2-en-1-one

(E)-1-(2,5-dimethoxyphenyl)-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]prop-2-en-1-one (PubChem CID 19568773) has the molecular formula C26H26O5 and a molecular weight of 418.49 g/mol. Its IUPAC name is (E)-1-(2,5-dimethoxyphenyl)-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-(2,5-dimethoxyphenyl)-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]prop-2-en-1-one
• PubChem CID: 19568773
• Molecular Formula: C26H26O5
• Molecular Weight: 418.49 g/mol
• Exact Mass: 418.18
• IUPAC Name: (E)-1-(2,5-dimethoxyphenyl)-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]prop-2-en-1-one
• SMILES: COc1ccc(OC)c(C(=O)/C=C/c2ccc(OC)c(COc3ccc(C)cc3)c2)c1
• InChI: InChI=1S/C26H26O5/c1-18-5-9-21(10-6-18)31-17-20-15-19(8-13-25(20)29-3)7-12-24(27)23-16-22(28-2)11-14-26(23)30-4/h5-16H,17H2,1-4H3/b12-7+
• InChIKey: CVSBTRGBOGVQPL-KPKJPENVSA-N
• XLogP: 5.50
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.49
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,5-dimethoxyphenyl)-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]prop-2-en-1-one?

The IUPAC name of (E)-1-(2,5-dimethoxyphenyl)-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]prop-2-en-1-one (CID 19568773) is (E)-1-(2,5-dimethoxyphenyl)-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]prop-2-en-1-one.

What is the SMILES notation for (E)-1-(2,5-dimethoxyphenyl)-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]prop-2-en-1-one?

The canonical SMILES for (E)-1-(2,5-dimethoxyphenyl)-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]prop-2-en-1-one is COc1ccc(OC)c(C(=O)/C=C/c2ccc(OC)c(COc3ccc(C)cc3)c2)c1.

What is the InChIKey of (E)-1-(2,5-dimethoxyphenyl)-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]prop-2-en-1-one?

The InChIKey is CVSBTRGBOGVQPL-KPKJPENVSA-N. The full InChI is InChI=1S/C26H26O5/c1-18-5-9-21(10-6-18)31-17-20-15-19(8-13-25(20)29-3)7-12-24(27)23-16-22(28-2)11-14-26(23)30-4/h5-16H,17H2,1-4H3/b12-7+.

What are the key properties of (E)-1-(2,5-dimethoxyphenyl)-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]prop-2-en-1-one?

(E)-1-(2,5-dimethoxyphenyl)-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]prop-2-en-1-one has a molecular weight of 418.49 g/mol, XLogP of 5.50, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-(2,5-dimethoxyphenyl)-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]prop-2-en-1-one is sourced from PubChem (CID 19568773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).