N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-2-(4-methoxyphenyl)-N-(3-methylbutyl)acetamide

C33H35FN2O5 — CID 3895526

About N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-2-(4-methoxyphenyl)-N-(3-methylbutyl)acetamide

N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-2-(4-methoxyphenyl)-N-(3-methylbutyl)acetamide (PubChem CID 3895526) has the molecular formula C33H35FN2O5 and a molecular weight of 558.65 g/mol. Its IUPAC name is N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-2-(4-methoxyphenyl)-N-(3-methylbutyl)acetamide.

Molecular Properties

• Compound Name: N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-2-(4-methoxyphenyl)-N-(3-methylbutyl)acetamide
• PubChem CID: 3895526
• Molecular Formula: C33H35FN2O5
• Molecular Weight: 558.65 g/mol
• Exact Mass: 558.25
• IUPAC Name: N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-2-(4-methoxyphenyl)-N-(3-methylbutyl)acetamide
• SMILES: COc1ccc(CC(=O)N(CCC(C)C)CC(=O)N(Cc2ccc(F)cc2)Cc2coc3ccccc3c2=O)cc1
• InChI: InChI=1S/C33H35FN2O5/c1-23(2)16-17-35(31(37)18-24-10-14-28(40-3)15-11-24)21-32(38)36(19-25-8-12-27(34)13-9-25)20-26-22-41-30-7-5-4-6-29(30)33(26)39/h4-15,22-23H,16-21H2,1-3H3
• InChIKey: ICBAKNQIUGCOMA-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 80.06 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.65
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-2-(4-methoxyphenyl)-N-(3-methylbutyl)acetamide?

The IUPAC name of N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-2-(4-methoxyphenyl)-N-(3-methylbutyl)acetamide (CID 3895526) is N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-2-(4-methoxyphenyl)-N-(3-methylbutyl)acetamide.

What is the SMILES notation for N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-2-(4-methoxyphenyl)-N-(3-methylbutyl)acetamide?

The canonical SMILES for N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-2-(4-methoxyphenyl)-N-(3-methylbutyl)acetamide is COc1ccc(CC(=O)N(CCC(C)C)CC(=O)N(Cc2ccc(F)cc2)Cc2coc3ccccc3c2=O)cc1.

What is the InChIKey of N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-2-(4-methoxyphenyl)-N-(3-methylbutyl)acetamide?

The InChIKey is ICBAKNQIUGCOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN2O5/c1-23(2)16-17-35(31(37)18-24-10-14-28(40-3)15-11-24)21-32(38)36(19-25-8-12-27(34)13-9-25)20-26-22-41-30-7-5-4-6-29(30)33(26)39/h4-15,22-23H,16-21H2,1-3H3.

What are the key properties of N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-2-(4-methoxyphenyl)-N-(3-methylbutyl)acetamide?

N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-2-(4-methoxyphenyl)-N-(3-methylbutyl)acetamide has a molecular weight of 558.65 g/mol, XLogP of 5.59, 12 rotatable bonds, 0 hydrogen bond donors, and 5 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]-2-(4-methoxyphenyl)-N-(3-methylbutyl)acetamide is sourced from PubChem (CID 3895526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).