4-butoxy-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide

C35H37FN2O6 — CID 42785973

About 4-butoxy-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide

4-butoxy-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 42785973) has the molecular formula C35H37FN2O6 and a molecular weight of 600.69 g/mol. Its IUPAC name is 4-butoxy-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-butoxy-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide
• PubChem CID: 42785973
• Molecular Formula: C35H37FN2O6
• Molecular Weight: 600.69 g/mol
• Exact Mass: 600.26
• IUPAC Name: 4-butoxy-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide
• SMILES: CCCCOc1ccc(C(=O)N(CC(=O)N(Cc2ccc(F)cc2)Cc2coc3ccccc3c2=O)CC2CCCO2)cc1
• InChI: InChI=1S/C35H37FN2O6/c1-2-3-18-42-29-16-12-26(13-17-29)35(41)38(22-30-7-6-19-43-30)23-33(39)37(20-25-10-14-28(36)15-11-25)21-27-24-44-32-9-5-4-8-31(32)34(27)40/h4-5,8-17,24,30H,2-3,6-7,18-23H2,1H3
• InChIKey: MAUCIEFKBHBSEY-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 89.29 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.69
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide?

The IUPAC name of 4-butoxy-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide (CID 42785973) is 4-butoxy-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide.

What is the SMILES notation for 4-butoxy-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide?

The canonical SMILES for 4-butoxy-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide is CCCCOc1ccc(C(=O)N(CC(=O)N(Cc2ccc(F)cc2)Cc2coc3ccccc3c2=O)CC2CCCO2)cc1.

What is the InChIKey of 4-butoxy-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide?

The InChIKey is MAUCIEFKBHBSEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37FN2O6/c1-2-3-18-42-29-16-12-26(13-17-29)35(41)38(22-30-7-6-19-43-30)23-33(39)37(20-25-10-14-28(36)15-11-25)21-27-24-44-32-9-5-4-8-31(32)34(27)40/h4-5,8-17,24,30H,2-3,6-7,18-23H2,1H3.

What are the key properties of 4-butoxy-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide?

4-butoxy-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 600.69 g/mol, XLogP of 5.96, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butoxy-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 42785973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).