2-[2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxochromen-3-yl]oxy-N-[2-[(4-methylphenyl)sulfonylamino]-3-(oxiran-2-yl)-3-oxopropyl]acetamide

C33H34N2O12S — CID 89228490

About 2-[2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxochromen-3-yl]oxy-N-[2-[(4-methylphenyl)sulfonylamino]-3-(oxiran-2-yl)-3-oxopropyl]acetamide

2-[2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxochromen-3-yl]oxy-N-[2-[(4-methylphenyl)sulfonylamino]-3-(oxiran-2-yl)-3-oxopropyl]acetamide (PubChem CID 89228490) has the molecular formula C33H34N2O12S and a molecular weight of 682.70 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxochromen-3-yl]oxy-N-[2-[(4-methylphenyl)sulfonylamino]-3-(oxiran-2-yl)-3-oxopropyl]acetamide.

Molecular Properties

• Compound Name: 2-[2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxochromen-3-yl]oxy-N-[2-[(4-methylphenyl)sulfonylamino]-3-(oxiran-2-yl)-3-oxopropyl]acetamide
• PubChem CID: 89228490
• Molecular Formula: C33H34N2O12S
• Molecular Weight: 682.70 g/mol
• Exact Mass: 682.18
• IUPAC Name: 2-[2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxochromen-3-yl]oxy-N-[2-[(4-methylphenyl)sulfonylamino]-3-(oxiran-2-yl)-3-oxopropyl]acetamide
• SMILES: COc1cc(OC)c2c(=O)c(OCC(=O)NCC(NS(=O)(=O)c3ccc(C)cc3)C(=O)C3CO3)c(-c3ccc(OC)c(OC)c3)oc2c1
• InChI: InChI=1S/C33H34N2O12S/c1-18-6-9-21(10-7-18)48(39,40)35-22(30(37)27-16-45-27)15-34-28(36)17-46-33-31(38)29-25(44-5)13-20(41-2)14-26(29)47-32(33)19-8-11-23(42-3)24(12-19)43-4/h6-14,22,27,35H,15-17H2,1-5H3,(H,34,36)
• InChIKey: FYHBSTITXAAIDE-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 181.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.70
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxochromen-3-yl]oxy-N-[2-[(4-methylphenyl)sulfonylamino]-3-(oxiran-2-yl)-3-oxopropyl]acetamide?

The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxochromen-3-yl]oxy-N-[2-[(4-methylphenyl)sulfonylamino]-3-(oxiran-2-yl)-3-oxopropyl]acetamide (CID 89228490) is 2-[2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxochromen-3-yl]oxy-N-[2-[(4-methylphenyl)sulfonylamino]-3-(oxiran-2-yl)-3-oxopropyl]acetamide.

What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxochromen-3-yl]oxy-N-[2-[(4-methylphenyl)sulfonylamino]-3-(oxiran-2-yl)-3-oxopropyl]acetamide?

The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxochromen-3-yl]oxy-N-[2-[(4-methylphenyl)sulfonylamino]-3-(oxiran-2-yl)-3-oxopropyl]acetamide is COc1cc(OC)c2c(=O)c(OCC(=O)NCC(NS(=O)(=O)c3ccc(C)cc3)C(=O)C3CO3)c(-c3ccc(OC)c(OC)c3)oc2c1.

What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxochromen-3-yl]oxy-N-[2-[(4-methylphenyl)sulfonylamino]-3-(oxiran-2-yl)-3-oxopropyl]acetamide?

The InChIKey is FYHBSTITXAAIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N2O12S/c1-18-6-9-21(10-7-18)48(39,40)35-22(30(37)27-16-45-27)15-34-28(36)17-46-33-31(38)29-25(44-5)13-20(41-2)14-26(29)47-32(33)19-8-11-23(42-3)24(12-19)43-4/h6-14,22,27,35H,15-17H2,1-5H3,(H,34,36).

What are the key properties of 2-[2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxochromen-3-yl]oxy-N-[2-[(4-methylphenyl)sulfonylamino]-3-(oxiran-2-yl)-3-oxopropyl]acetamide?

2-[2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxochromen-3-yl]oxy-N-[2-[(4-methylphenyl)sulfonylamino]-3-(oxiran-2-yl)-3-oxopropyl]acetamide has a molecular weight of 682.70 g/mol, XLogP of 2.61, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxochromen-3-yl]oxy-N-[2-[(4-methylphenyl)sulfonylamino]-3-(oxiran-2-yl)-3-oxopropyl]acetamide is sourced from PubChem (CID 89228490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).