(E)-3-(2-chloro-4-methoxyphenyl)-1-[2-[2-(dimethylamino)ethoxy]-5-phenylphenyl]prop-2-en-1-one

C26H26ClNO3 — CID 10320799

About (E)-3-(2-chloro-4-methoxyphenyl)-1-[2-[2-(dimethylamino)ethoxy]-5-phenylphenyl]prop-2-en-1-one

(E)-3-(2-chloro-4-methoxyphenyl)-1-[2-[2-(dimethylamino)ethoxy]-5-phenylphenyl]prop-2-en-1-one (PubChem CID 10320799) has the molecular formula C26H26ClNO3 and a molecular weight of 435.95 g/mol. Its IUPAC name is (E)-3-(2-chloro-4-methoxyphenyl)-1-[2-[2-(dimethylamino)ethoxy]-5-phenylphenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-(2-chloro-4-methoxyphenyl)-1-[2-[2-(dimethylamino)ethoxy]-5-phenylphenyl]prop-2-en-1-one
• PubChem CID: 10320799
• Molecular Formula: C26H26ClNO3
• Molecular Weight: 435.95 g/mol
• Exact Mass: 435.16
• IUPAC Name: (E)-3-(2-chloro-4-methoxyphenyl)-1-[2-[2-(dimethylamino)ethoxy]-5-phenylphenyl]prop-2-en-1-one
• SMILES: COc1ccc(/C=C/C(=O)c2cc(-c3ccccc3)ccc2OCCN(C)C)c(Cl)c1
• InChI: InChI=1S/C26H26ClNO3/c1-28(2)15-16-31-26-14-11-21(19-7-5-4-6-8-19)17-23(26)25(29)13-10-20-9-12-22(30-3)18-24(20)27/h4-14,17-18H,15-16H2,1-3H3/b13-10+
• InChIKey: RHHCDENCLBYQNV-JLHYYAGUSA-N
• XLogP: 5.85
• TPSA: 38.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.95
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	0
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 (E)-3-(2-chloro-4-methoxyphenyl)-1-[2-[2-(dimethylamino)ethoxy]-5-phenylphenyl]prop-2-en-1-one?

The IUPAC name of (E)-3-(2-chloro-4-methoxyphenyl)-1-[2-[2-(dimethylamino)ethoxy]-5-phenylphenyl]prop-2-en-1-one (CID 10320799) is (E)-3-(2-chloro-4-methoxyphenyl)-1-[2-[2-(dimethylamino)ethoxy]-5-phenylphenyl]prop-2-en-1-one.

What is the SMILES notation for (E)-3-(2-chloro-4-methoxyphenyl)-1-[2-[2-(dimethylamino)ethoxy]-5-phenylphenyl]prop-2-en-1-one?

The canonical SMILES for (E)-3-(2-chloro-4-methoxyphenyl)-1-[2-[2-(dimethylamino)ethoxy]-5-phenylphenyl]prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2cc(-c3ccccc3)ccc2OCCN(C)C)c(Cl)c1.

What is the InChIKey of (E)-3-(2-chloro-4-methoxyphenyl)-1-[2-[2-(dimethylamino)ethoxy]-5-phenylphenyl]prop-2-en-1-one?

The InChIKey is RHHCDENCLBYQNV-JLHYYAGUSA-N. The full InChI is InChI=1S/C26H26ClNO3/c1-28(2)15-16-31-26-14-11-21(19-7-5-4-6-8-19)17-23(26)25(29)13-10-20-9-12-22(30-3)18-24(20)27/h4-14,17-18H,15-16H2,1-3H3/b13-10+.

What are the key properties of (E)-3-(2-chloro-4-methoxyphenyl)-1-[2-[2-(dimethylamino)ethoxy]-5-phenylphenyl]prop-2-en-1-one?

(E)-3-(2-chloro-4-methoxyphenyl)-1-[2-[2-(dimethylamino)ethoxy]-5-phenylphenyl]prop-2-en-1-one has a molecular weight of 435.95 g/mol, XLogP of 5.85, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(2-chloro-4-methoxyphenyl)-1-[2-[2-(dimethylamino)ethoxy]-5-phenylphenyl]prop-2-en-1-one is sourced from PubChem (CID 10320799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).