2-fluoro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enylbenzamide

C29H24F2N2O4 — CID 3911787

About 2-fluoro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enylbenzamide

2-fluoro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enylbenzamide (PubChem CID 3911787) has the molecular formula C29H24F2N2O4 and a molecular weight of 502.52 g/mol. Its IUPAC name is 2-fluoro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enylbenzamide.

Molecular Properties

• Compound Name: 2-fluoro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enylbenzamide
• PubChem CID: 3911787
• Molecular Formula: C29H24F2N2O4
• Molecular Weight: 502.52 g/mol
• Exact Mass: 502.17
• IUPAC Name: 2-fluoro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enylbenzamide
• SMILES: C=CCN(CC(=O)N(Cc1ccc(F)cc1)Cc1coc2ccccc2c1=O)C(=O)c1ccccc1F
• InChI: InChI=1S/C29H24F2N2O4/c1-2-15-32(29(36)23-7-3-5-9-25(23)31)18-27(34)33(16-20-11-13-22(30)14-12-20)17-21-19-37-26-10-6-4-8-24(26)28(21)35/h2-14,19H,1,15-18H2
• InChIKey: YOELUCLMMHJLBL-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 70.83 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.52
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enylbenzamide?

The IUPAC name of 2-fluoro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enylbenzamide (CID 3911787) is 2-fluoro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enylbenzamide.

What is the SMILES notation for 2-fluoro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enylbenzamide?

The canonical SMILES for 2-fluoro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enylbenzamide is C=CCN(CC(=O)N(Cc1ccc(F)cc1)Cc1coc2ccccc2c1=O)C(=O)c1ccccc1F.

What is the InChIKey of 2-fluoro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enylbenzamide?

The InChIKey is YOELUCLMMHJLBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F2N2O4/c1-2-15-32(29(36)23-7-3-5-9-25(23)31)18-27(34)33(16-20-11-13-22(30)14-12-20)17-21-19-37-26-10-6-4-8-24(26)28(21)35/h2-14,19H,1,15-18H2.

What are the key properties of 2-fluoro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enylbenzamide?

2-fluoro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enylbenzamide has a molecular weight of 502.52 g/mol, XLogP of 4.93, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enylbenzamide is sourced from PubChem (CID 3911787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).