3-[5-(2,5-dimethoxyphenyl)-2-[2-(dimethylamino)ethoxy]phenyl]-1-[2-[(dimethylamino)methyl]phenyl]prop-2-en-1-one

C30H36N2O4 — CID 69219400

About 3-[5-(2,5-dimethoxyphenyl)-2-[2-(dimethylamino)ethoxy]phenyl]-1-[2-[(dimethylamino)methyl]phenyl]prop-2-en-1-one

3-[5-(2,5-dimethoxyphenyl)-2-[2-(dimethylamino)ethoxy]phenyl]-1-[2-[(dimethylamino)methyl]phenyl]prop-2-en-1-one (PubChem CID 69219400) has the molecular formula C30H36N2O4 and a molecular weight of 488.63 g/mol. Its IUPAC name is 3-[5-(2,5-dimethoxyphenyl)-2-[2-(dimethylamino)ethoxy]phenyl]-1-[2-[(dimethylamino)methyl]phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 3-[5-(2,5-dimethoxyphenyl)-2-[2-(dimethylamino)ethoxy]phenyl]-1-[2-[(dimethylamino)methyl]phenyl]prop-2-en-1-one
• PubChem CID: 69219400
• Molecular Formula: C30H36N2O4
• Molecular Weight: 488.63 g/mol
• Exact Mass: 488.27
• IUPAC Name: 3-[5-(2,5-dimethoxyphenyl)-2-[2-(dimethylamino)ethoxy]phenyl]-1-[2-[(dimethylamino)methyl]phenyl]prop-2-en-1-one
• SMILES: COc1ccc(OC)c(-c2ccc(OCCN(C)C)c(C=CC(=O)c3ccccc3CN(C)C)c2)c1
• InChI: InChI=1S/C30H36N2O4/c1-31(2)17-18-36-29-15-12-22(27-20-25(34-5)13-16-30(27)35-6)19-23(29)11-14-28(33)26-10-8-7-9-24(26)21-32(3)4/h7-16,19-20H,17-18,21H2,1-6H3
• InChIKey: XFTXZJIOJCZVCQ-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 51.24 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.63
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,5-dimethoxyphenyl)-2-[2-(dimethylamino)ethoxy]phenyl]-1-[2-[(dimethylamino)methyl]phenyl]prop-2-en-1-one?

The IUPAC name of 3-[5-(2,5-dimethoxyphenyl)-2-[2-(dimethylamino)ethoxy]phenyl]-1-[2-[(dimethylamino)methyl]phenyl]prop-2-en-1-one (CID 69219400) is 3-[5-(2,5-dimethoxyphenyl)-2-[2-(dimethylamino)ethoxy]phenyl]-1-[2-[(dimethylamino)methyl]phenyl]prop-2-en-1-one.

What is the SMILES notation for 3-[5-(2,5-dimethoxyphenyl)-2-[2-(dimethylamino)ethoxy]phenyl]-1-[2-[(dimethylamino)methyl]phenyl]prop-2-en-1-one?

The canonical SMILES for 3-[5-(2,5-dimethoxyphenyl)-2-[2-(dimethylamino)ethoxy]phenyl]-1-[2-[(dimethylamino)methyl]phenyl]prop-2-en-1-one is COc1ccc(OC)c(-c2ccc(OCCN(C)C)c(C=CC(=O)c3ccccc3CN(C)C)c2)c1.

What is the InChIKey of 3-[5-(2,5-dimethoxyphenyl)-2-[2-(dimethylamino)ethoxy]phenyl]-1-[2-[(dimethylamino)methyl]phenyl]prop-2-en-1-one?

The InChIKey is XFTXZJIOJCZVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O4/c1-31(2)17-18-36-29-15-12-22(27-20-25(34-5)13-16-30(27)35-6)19-23(29)11-14-28(33)26-10-8-7-9-24(26)21-32(3)4/h7-16,19-20H,17-18,21H2,1-6H3.

What are the key properties of 3-[5-(2,5-dimethoxyphenyl)-2-[2-(dimethylamino)ethoxy]phenyl]-1-[2-[(dimethylamino)methyl]phenyl]prop-2-en-1-one?

3-[5-(2,5-dimethoxyphenyl)-2-[2-(dimethylamino)ethoxy]phenyl]-1-[2-[(dimethylamino)methyl]phenyl]prop-2-en-1-one has a molecular weight of 488.63 g/mol, XLogP of 5.27, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(2,5-dimethoxyphenyl)-2-[2-(dimethylamino)ethoxy]phenyl]-1-[2-[(dimethylamino)methyl]phenyl]prop-2-en-1-one is sourced from PubChem (CID 69219400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).