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

C29H24FN3O6 — CID 3445099

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

N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-nitro-N-prop-2-enylbenzamide (PubChem CID 3445099) has the molecular formula C29H24FN3O6 and a molecular weight of 529.52 g/mol. Its IUPAC name is N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-nitro-N-prop-2-enylbenzamide.

Molecular Properties

• Compound Name: N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-nitro-N-prop-2-enylbenzamide
• PubChem CID: 3445099
• Molecular Formula: C29H24FN3O6
• Molecular Weight: 529.52 g/mol
• Exact Mass: 529.16
• IUPAC Name: N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-nitro-N-prop-2-enylbenzamide
• SMILES: C=CCN(CC(=O)N(Cc1ccc(F)cc1)Cc1coc2ccccc2c1=O)C(=O)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C29H24FN3O6/c1-2-15-31(29(36)21-9-13-24(14-10-21)33(37)38)18-27(34)32(16-20-7-11-23(30)12-8-20)17-22-19-39-26-6-4-3-5-25(26)28(22)35/h2-14,19H,1,15-18H2
• InChIKey: KHTRFRYPQIQXSN-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 113.97 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.52
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-nitro-N-prop-2-enylbenzamide (CID 3445099) is N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-nitro-N-prop-2-enylbenzamide.

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

The canonical SMILES for N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-nitro-N-prop-2-enylbenzamide is C=CCN(CC(=O)N(Cc1ccc(F)cc1)Cc1coc2ccccc2c1=O)C(=O)c1ccc([N+](=O)[O-])cc1.

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

The InChIKey is KHTRFRYPQIQXSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24FN3O6/c1-2-15-31(29(36)21-9-13-24(14-10-21)33(37)38)18-27(34)32(16-20-7-11-23(30)12-8-20)17-22-19-39-26-6-4-3-5-25(26)28(22)35/h2-14,19H,1,15-18H2.

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

N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-nitro-N-prop-2-enylbenzamide has a molecular weight of 529.52 g/mol, XLogP of 4.70, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-nitro-N-prop-2-enylbenzamide is sourced from PubChem (CID 3445099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).