2-[2-(3,4-dimethoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxy-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide

C31H32N2O8S — CID 20999908

About 2-[2-(3,4-dimethoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxy-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide

2-[2-(3,4-dimethoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxy-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide (PubChem CID 20999908) has the molecular formula C31H32N2O8S and a molecular weight of 592.67 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxy-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-(3,4-dimethoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxy-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
• PubChem CID: 20999908
• Molecular Formula: C31H32N2O8S
• Molecular Weight: 592.67 g/mol
• Exact Mass: 592.19
• IUPAC Name: 2-[2-(3,4-dimethoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxy-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
• SMILES: COc1ccc(-c2oc3cc(C)c(C)cc3c(=O)c2OCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1OC
• InChI: InChI=1S/C31H32N2O8S/c1-19-15-24-26(16-20(19)2)41-30(21-7-12-25(38-3)27(17-21)39-4)31(29(24)35)40-18-28(34)32-22-8-10-23(11-9-22)42(36,37)33-13-5-6-14-33/h7-12,15-17H,5-6,13-14,18H2,1-4H3,(H,32,34)
• InChIKey: WDHDOGQHZYYKGF-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 124.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.67
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxy-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide?

The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxy-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide (CID 20999908) is 2-[2-(3,4-dimethoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxy-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide.

What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxy-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide?

The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxy-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide is COc1ccc(-c2oc3cc(C)c(C)cc3c(=O)c2OCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1OC.

What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxy-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide?

The InChIKey is WDHDOGQHZYYKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O8S/c1-19-15-24-26(16-20(19)2)41-30(21-7-12-25(38-3)27(17-21)39-4)31(29(24)35)40-18-28(34)32-22-8-10-23(11-9-22)42(36,37)33-13-5-6-14-33/h7-12,15-17H,5-6,13-14,18H2,1-4H3,(H,32,34).

What are the key properties of 2-[2-(3,4-dimethoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxy-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide?

2-[2-(3,4-dimethoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxy-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide has a molecular weight of 592.67 g/mol, XLogP of 4.90, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3,4-dimethoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxy-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 20999908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).