3-(2,4-difluorophenyl)-N-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]prop-2-enamide

C24H30F2N2O3 — CID 54229269

About 3-(2,4-difluorophenyl)-N-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]prop-2-enamide

3-(2,4-difluorophenyl)-N-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]prop-2-enamide (PubChem CID 54229269) has the molecular formula C24H30F2N2O3 and a molecular weight of 432.51 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-N-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-(2,4-difluorophenyl)-N-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 54229269
• Molecular Formula: C24H30F2N2O3
• Molecular Weight: 432.51 g/mol
• Exact Mass: 432.22
• IUPAC Name: 3-(2,4-difluorophenyl)-N-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]prop-2-enamide
• SMILES: COc1ccc(NC(=O)C=Cc2ccc(F)cc2F)cc1OCCN(C(C)C)C(C)C
• InChI: InChI=1S/C24H30F2N2O3/c1-16(2)28(17(3)4)12-13-31-23-15-20(9-10-22(23)30-5)27-24(29)11-7-18-6-8-19(25)14-21(18)26/h6-11,14-17H,12-13H2,1-5H3,(H,27,29)
• InChIKey: QIBWLIMPENJEOP-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.51
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
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 3-(2,4-difluorophenyl)-N-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of 3-(2,4-difluorophenyl)-N-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]prop-2-enamide (CID 54229269) is 3-(2,4-difluorophenyl)-N-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for 3-(2,4-difluorophenyl)-N-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for 3-(2,4-difluorophenyl)-N-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]prop-2-enamide is COc1ccc(NC(=O)C=Cc2ccc(F)cc2F)cc1OCCN(C(C)C)C(C)C.

What is the InChIKey of 3-(2,4-difluorophenyl)-N-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is QIBWLIMPENJEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F2N2O3/c1-16(2)28(17(3)4)12-13-31-23-15-20(9-10-22(23)30-5)27-24(29)11-7-18-6-8-19(25)14-21(18)26/h6-11,14-17H,12-13H2,1-5H3,(H,27,29).

What are the key properties of 3-(2,4-difluorophenyl)-N-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]prop-2-enamide?

3-(2,4-difluorophenyl)-N-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 432.51 g/mol, XLogP of 5.12, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,4-difluorophenyl)-N-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 54229269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).