3-[[4-[2-[2-(4-chlorooxy-3-methoxyphenyl)-5,7-dimethoxy-4-oxochromen-3-yl]oxyethoxy]benzoyl]amino]-2-[(4-methylphenyl)sulfonylamino]propanoic acid

C37H35ClN2O13S — CID 143039657

About 3-[[4-[2-[2-(4-chlorooxy-3-methoxyphenyl)-5,7-dimethoxy-4-oxochromen-3-yl]oxyethoxy]benzoyl]amino]-2-[(4-methylphenyl)sulfonylamino]propanoic acid

3-[[4-[2-[2-(4-chlorooxy-3-methoxyphenyl)-5,7-dimethoxy-4-oxochromen-3-yl]oxyethoxy]benzoyl]amino]-2-[(4-methylphenyl)sulfonylamino]propanoic acid (PubChem CID 143039657) has the molecular formula C37H35ClN2O13S and a molecular weight of 783.21 g/mol. Its IUPAC name is 3-[[4-[2-[2-(4-chlorooxy-3-methoxyphenyl)-5,7-dimethoxy-4-oxochromen-3-yl]oxyethoxy]benzoyl]amino]-2-[(4-methylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[2-[2-(4-chlorooxy-3-methoxyphenyl)-5,7-dimethoxy-4-oxochromen-3-yl]oxyethoxy]benzoyl]amino]-2-[(4-methylphenyl)sulfonylamino]propanoic acid
• PubChem CID: 143039657
• Molecular Formula: C37H35ClN2O13S
• Molecular Weight: 783.21 g/mol
• Exact Mass: 782.15
• IUPAC Name: 3-[[4-[2-[2-(4-chlorooxy-3-methoxyphenyl)-5,7-dimethoxy-4-oxochromen-3-yl]oxyethoxy]benzoyl]amino]-2-[(4-methylphenyl)sulfonylamino]propanoic acid
• SMILES: COc1cc(OC)c2c(=O)c(OCCOc3ccc(C(=O)NCC(NS(=O)(=O)c4ccc(C)cc4)C(=O)O)cc3)c(-c3ccc(OCl)c(OC)c3)oc2c1
• InChI: InChI=1S/C37H35ClN2O13S/c1-21-5-12-26(13-6-21)54(45,46)40-27(37(43)44)20-39-36(42)22-7-10-24(11-8-22)50-15-16-51-35-33(41)32-30(49-4)18-25(47-2)19-31(32)52-34(35)23-9-14-28(53-38)29(17-23)48-3/h5-14,17-19,27,40H,15-16,20H2,1-4H3,(H,39,42)(H,43,44)
• InChIKey: MPBPGBRPZMVFDH-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 198.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.21
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[2-(4-chlorooxy-3-methoxyphenyl)-5,7-dimethoxy-4-oxochromen-3-yl]oxyethoxy]benzoyl]amino]-2-[(4-methylphenyl)sulfonylamino]propanoic acid?

The IUPAC name of 3-[[4-[2-[2-(4-chlorooxy-3-methoxyphenyl)-5,7-dimethoxy-4-oxochromen-3-yl]oxyethoxy]benzoyl]amino]-2-[(4-methylphenyl)sulfonylamino]propanoic acid (CID 143039657) is 3-[[4-[2-[2-(4-chlorooxy-3-methoxyphenyl)-5,7-dimethoxy-4-oxochromen-3-yl]oxyethoxy]benzoyl]amino]-2-[(4-methylphenyl)sulfonylamino]propanoic acid.

What is the SMILES notation for 3-[[4-[2-[2-(4-chlorooxy-3-methoxyphenyl)-5,7-dimethoxy-4-oxochromen-3-yl]oxyethoxy]benzoyl]amino]-2-[(4-methylphenyl)sulfonylamino]propanoic acid?

The canonical SMILES for 3-[[4-[2-[2-(4-chlorooxy-3-methoxyphenyl)-5,7-dimethoxy-4-oxochromen-3-yl]oxyethoxy]benzoyl]amino]-2-[(4-methylphenyl)sulfonylamino]propanoic acid is COc1cc(OC)c2c(=O)c(OCCOc3ccc(C(=O)NCC(NS(=O)(=O)c4ccc(C)cc4)C(=O)O)cc3)c(-c3ccc(OCl)c(OC)c3)oc2c1.

What is the InChIKey of 3-[[4-[2-[2-(4-chlorooxy-3-methoxyphenyl)-5,7-dimethoxy-4-oxochromen-3-yl]oxyethoxy]benzoyl]amino]-2-[(4-methylphenyl)sulfonylamino]propanoic acid?

The InChIKey is MPBPGBRPZMVFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35ClN2O13S/c1-21-5-12-26(13-6-21)54(45,46)40-27(37(43)44)20-39-36(42)22-7-10-24(11-8-22)50-15-16-51-35-33(41)32-30(49-4)18-25(47-2)19-31(32)52-34(35)23-9-14-28(53-38)29(17-23)48-3/h5-14,17-19,27,40H,15-16,20H2,1-4H3,(H,39,42)(H,43,44).

What are the key properties of 3-[[4-[2-[2-(4-chlorooxy-3-methoxyphenyl)-5,7-dimethoxy-4-oxochromen-3-yl]oxyethoxy]benzoyl]amino]-2-[(4-methylphenyl)sulfonylamino]propanoic acid?

3-[[4-[2-[2-(4-chlorooxy-3-methoxyphenyl)-5,7-dimethoxy-4-oxochromen-3-yl]oxyethoxy]benzoyl]amino]-2-[(4-methylphenyl)sulfonylamino]propanoic acid has a molecular weight of 783.21 g/mol, XLogP of 4.95, 17 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[2-[2-(4-chlorooxy-3-methoxyphenyl)-5,7-dimethoxy-4-oxochromen-3-yl]oxyethoxy]benzoyl]amino]-2-[(4-methylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 143039657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).