3,4-dichloro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)benzamide

C31H29Cl2FN2O4 — CID 3462556

About 3,4-dichloro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)benzamide

3,4-dichloro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)benzamide (PubChem CID 3462556) has the molecular formula C31H29Cl2FN2O4 and a molecular weight of 583.49 g/mol. Its IUPAC name is 3,4-dichloro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)benzamide.

Molecular Properties

• Compound Name: 3,4-dichloro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)benzamide
• PubChem CID: 3462556
• Molecular Formula: C31H29Cl2FN2O4
• Molecular Weight: 583.49 g/mol
• Exact Mass: 582.15
• IUPAC Name: 3,4-dichloro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)benzamide
• SMILES: CC(C)CCN(CC(=O)N(Cc1ccc(F)cc1)Cc1coc2ccccc2c1=O)C(=O)c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C31H29Cl2FN2O4/c1-20(2)13-14-35(31(39)22-9-12-26(32)27(33)15-22)18-29(37)36(16-21-7-10-24(34)11-8-21)17-23-19-40-28-6-4-3-5-25(28)30(23)38/h3-12,15,19-20H,13-14,16-18H2,1-2H3
• InChIKey: BQAOGVHTLDFRRB-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 70.83 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.49
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3,4-dichloro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)benzamide (CID 3462556) is 3,4-dichloro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)benzamide.

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

The canonical SMILES for 3,4-dichloro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)benzamide is CC(C)CCN(CC(=O)N(Cc1ccc(F)cc1)Cc1coc2ccccc2c1=O)C(=O)c1ccc(Cl)c(Cl)c1.

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

The InChIKey is BQAOGVHTLDFRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29Cl2FN2O4/c1-20(2)13-14-35(31(39)22-9-12-26(32)27(33)15-22)18-29(37)36(16-21-7-10-24(34)11-8-21)17-23-19-40-28-6-4-3-5-25(28)30(23)38/h3-12,15,19-20H,13-14,16-18H2,1-2H3.

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

3,4-dichloro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)benzamide has a molecular weight of 583.49 g/mol, XLogP of 6.96, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dichloro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)benzamide is sourced from PubChem (CID 3462556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).