3-[5-(2-chlorophenyl)-2-[2-(dimethylamino)ethoxy]phenyl]-3-(2-fluoro-4-methoxyphenyl)prop-2-enal

C26H25ClFNO3 — CID 90831250

About 3-[5-(2-chlorophenyl)-2-[2-(dimethylamino)ethoxy]phenyl]-3-(2-fluoro-4-methoxyphenyl)prop-2-enal

3-[5-(2-chlorophenyl)-2-[2-(dimethylamino)ethoxy]phenyl]-3-(2-fluoro-4-methoxyphenyl)prop-2-enal (PubChem CID 90831250) has the molecular formula C26H25ClFNO3 and a molecular weight of 453.94 g/mol. Its IUPAC name is 3-[5-(2-chlorophenyl)-2-[2-(dimethylamino)ethoxy]phenyl]-3-(2-fluoro-4-methoxyphenyl)prop-2-enal.

Molecular Properties

• Compound Name: 3-[5-(2-chlorophenyl)-2-[2-(dimethylamino)ethoxy]phenyl]-3-(2-fluoro-4-methoxyphenyl)prop-2-enal
• PubChem CID: 90831250
• Molecular Formula: C26H25ClFNO3
• Molecular Weight: 453.94 g/mol
• Exact Mass: 453.15
• IUPAC Name: 3-[5-(2-chlorophenyl)-2-[2-(dimethylamino)ethoxy]phenyl]-3-(2-fluoro-4-methoxyphenyl)prop-2-enal
• SMILES: COc1ccc(C(=CC=O)c2cc(-c3ccccc3Cl)ccc2OCCN(C)C)c(F)c1
• InChI: InChI=1S/C26H25ClFNO3/c1-29(2)13-15-32-26-11-8-18(20-6-4-5-7-24(20)27)16-23(26)21(12-14-30)22-10-9-19(31-3)17-25(22)28/h4-12,14,16-17H,13,15H2,1-3H3
• InChIKey: HAVIGGBCBFZOCE-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 38.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.94
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-chlorophenyl)-2-[2-(dimethylamino)ethoxy]phenyl]-3-(2-fluoro-4-methoxyphenyl)prop-2-enal?

The IUPAC name of 3-[5-(2-chlorophenyl)-2-[2-(dimethylamino)ethoxy]phenyl]-3-(2-fluoro-4-methoxyphenyl)prop-2-enal (CID 90831250) is 3-[5-(2-chlorophenyl)-2-[2-(dimethylamino)ethoxy]phenyl]-3-(2-fluoro-4-methoxyphenyl)prop-2-enal.

What is the SMILES notation for 3-[5-(2-chlorophenyl)-2-[2-(dimethylamino)ethoxy]phenyl]-3-(2-fluoro-4-methoxyphenyl)prop-2-enal?

The canonical SMILES for 3-[5-(2-chlorophenyl)-2-[2-(dimethylamino)ethoxy]phenyl]-3-(2-fluoro-4-methoxyphenyl)prop-2-enal is COc1ccc(C(=CC=O)c2cc(-c3ccccc3Cl)ccc2OCCN(C)C)c(F)c1.

What is the InChIKey of 3-[5-(2-chlorophenyl)-2-[2-(dimethylamino)ethoxy]phenyl]-3-(2-fluoro-4-methoxyphenyl)prop-2-enal?

The InChIKey is HAVIGGBCBFZOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClFNO3/c1-29(2)13-15-32-26-11-8-18(20-6-4-5-7-24(20)27)16-23(26)21(12-14-30)22-10-9-19(31-3)17-25(22)28/h4-12,14,16-17H,13,15H2,1-3H3.

What are the key properties of 3-[5-(2-chlorophenyl)-2-[2-(dimethylamino)ethoxy]phenyl]-3-(2-fluoro-4-methoxyphenyl)prop-2-enal?

3-[5-(2-chlorophenyl)-2-[2-(dimethylamino)ethoxy]phenyl]-3-(2-fluoro-4-methoxyphenyl)prop-2-enal has a molecular weight of 453.94 g/mol, XLogP of 5.73, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(2-chlorophenyl)-2-[2-(dimethylamino)ethoxy]phenyl]-3-(2-fluoro-4-methoxyphenyl)prop-2-enal is sourced from PubChem (CID 90831250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).