5-[4-[[7-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one;bis(5-[4-[[7-[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one);bis(5-[4-[[7-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one);bis(5-[4-[[7-[(6-methoxy-3-pyridinyl)oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one)

C187H177N13O45S8 — CID 158161609

About 5-[4-[[7-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one;bis(5-[4-[[7-[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one);bis(5-[4-[[7-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one);bis(5-[4-[[7-[(6-methoxy-3-pyridinyl)oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one)

5-[4-[[7-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one;bis(5-[4-[[7-[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one);bis(5-[4-[[7-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one);bis(5-[4-[[7-[(6-methoxy-3-pyridinyl)oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one) (PubChem CID 158161609) has the molecular formula C187H177N13O45S8 and a molecular weight of 3583.05 g/mol. Its IUPAC name is 5-[4-[[7-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one;bis(5-[4-[[7-[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one);bis(5-[4-[[7-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one);bis(5-[4-[[7-[(6-methoxy-3-pyridinyl)oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one).

Molecular Properties

• Compound Name: 5-[4-[[7-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one;bis(5-[4-[[7-[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one);bis(5-[4-[[7-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one);bis(5-[4-[[7-[(6-methoxy-3-pyridinyl)oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one)
• PubChem CID: 158161609
• Molecular Formula: C187H177N13O45S8
• Molecular Weight: 3583.05 g/mol
• Exact Mass: 3579.97
• IUPAC Name: 5-[4-[[7-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one;bis(5-[4-[[7-[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one);bis(5-[4-[[7-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one);bis(5-[4-[[7-[(6-methoxy-3-pyridinyl)oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one)
• SMILES: COc1ccc(Oc2cccc3c2OCC3Oc2ccc(C3=CC(=O)NS3=O)cc2)cn1.COc1ccc(Oc2cccc3c2OCC3Oc2ccc(C3=CC(=O)NS3=O)cc2)cn1.Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc2c1OCC2Oc1ccc(C2=CC(=O)NS2=O)cc1.Cc1nc(OCCC(C)(C)O)ccc1-c1cccc2c1OCC2Oc1ccc(C2=CC(=O)NS2=O)cc1.Cc1nc(OCCC(C)(C)O)ccc1-c1cccc2c1OCC2Oc1ccc(C2=CC(=O)NS2=O)cc1.Cc1nc(OCCC(C)(C)O)ccc1Oc1cccc2c1OCC2Oc1ccc(C2=CC(=O)NS2=O)cc1.Cc1nc(OCCC(C)(C)O)ccc1Oc1cccc2c1OCC2Oc1ccc(C2=CC(=O)NS2=O)cc1
• InChI: InChI=1S/C29H29NO7S2.2C28H28N2O7S.2C28H28N2O6S.2C23H18N2O6S/c1-18-14-22(35-12-5-13-39(3,33)34)15-19(2)28(18)24-7-4-6-23-25(17-36-29(23)24)37-21-10-8-20(9-11-21)26-16-27(31)30-38(26)32;2*1-17-21(11-12-26(29-17)34-14-13-28(2,3)32)37-22-6-4-5-20-23(16-35-27(20)22)36-19-9-7-18(8-10-19)24-15-25(31)30-38(24)33;2*1-17-20(11-12-26(29-17)34-14-13-28(2,3)32)21-5-4-6-22-23(16-35-27(21)22)36-19-9-7-18(8-10-19)24-15-25(31)30-37(24)33;2*1-28-22-10-9-16(12-24-22)31-18-4-2-3-17-19(13-29-23(17)18)30-15-7-5-14(6-8-15)20-11-21(26)25-32(20)27/h4,6-11,14-16,25H,5,12-13,17H2,1-3H3,(H,30,31);2*4-12,15,23,32H,13-14,16H2,1-3H3,(H,30,31);2*4-12,15,23,32H,13-14,16H2,1-3H3,(H,30,31);2*2-12,19H,13H2,1H3,(H,25,26)
• InChIKey: FWILOWHIFOSBDW-UHFFFAOYSA-N
• XLogP: 28.72
• TPSA: 746.34 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 51
• Rotatable Bonds: 55
• Heavy Atoms: 253
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3583.05
LogP ≤ 5	28.72
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	51

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[7-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one;bis(5-[4-[[7-[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one);bis(5-[4-[[7-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one);bis(5-[4-[[7-[(6-methoxy-3-pyridinyl)oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one)?

The IUPAC name of 5-[4-[[7-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one;bis(5-[4-[[7-[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one);bis(5-[4-[[7-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one);bis(5-[4-[[7-[(6-methoxy-3-pyridinyl)oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one) (CID 158161609) is 5-[4-[[7-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one;bis(5-[4-[[7-[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one);bis(5-[4-[[7-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one);bis(5-[4-[[7-[(6-methoxy-3-pyridinyl)oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one).

What is the SMILES notation for 5-[4-[[7-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one;bis(5-[4-[[7-[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one);bis(5-[4-[[7-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one);bis(5-[4-[[7-[(6-methoxy-3-pyridinyl)oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one)?

The canonical SMILES for 5-[4-[[7-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one;bis(5-[4-[[7-[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one);bis(5-[4-[[7-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one);bis(5-[4-[[7-[(6-methoxy-3-pyridinyl)oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one) is COc1ccc(Oc2cccc3c2OCC3Oc2ccc(C3=CC(=O)NS3=O)cc2)cn1.COc1ccc(Oc2cccc3c2OCC3Oc2ccc(C3=CC(=O)NS3=O)cc2)cn1.Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc2c1OCC2Oc1ccc(C2=CC(=O)NS2=O)cc1.Cc1nc(OCCC(C)(C)O)ccc1-c1cccc2c1OCC2Oc1ccc(C2=CC(=O)NS2=O)cc1.Cc1nc(OCCC(C)(C)O)ccc1-c1cccc2c1OCC2Oc1ccc(C2=CC(=O)NS2=O)cc1.Cc1nc(OCCC(C)(C)O)ccc1Oc1cccc2c1OCC2Oc1ccc(C2=CC(=O)NS2=O)cc1.Cc1nc(OCCC(C)(C)O)ccc1Oc1cccc2c1OCC2Oc1ccc(C2=CC(=O)NS2=O)cc1.

What is the InChIKey of 5-[4-[[7-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one;bis(5-[4-[[7-[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one);bis(5-[4-[[7-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one);bis(5-[4-[[7-[(6-methoxy-3-pyridinyl)oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one)?

The InChIKey is FWILOWHIFOSBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO7S2.2C28H28N2O7S.2C28H28N2O6S.2C23H18N2O6S/c1-18-14-22(35-12-5-13-39(3,33)34)15-19(2)28(18)24-7-4-6-23-25(17-36-29(23)24)37-21-10-8-20(9-11-21)26-16-27(31)30-38(26)32;2*1-17-21(11-12-26(29-17)34-14-13-28(2,3)32)37-22-6-4-5-20-23(16-35-27(20)22)36-19-9-7-18(8-10-19)24-15-25(31)30-38(24)33;2*1-17-20(11-12-26(29-17)34-14-13-28(2,3)32)21-5-4-6-22-23(16-35-27(21)22)36-19-9-7-18(8-10-19)24-15-25(31)30-37(24)33;2*1-28-22-10-9-16(12-24-22)31-18-4-2-3-17-19(13-29-23(17)18)30-15-7-5-14(6-8-15)20-11-21(26)25-32(20)27/h4,6-11,14-16,25H,5,12-13,17H2,1-3H3,(H,30,31);2*4-12,15,23,32H,13-14,16H2,1-3H3,(H,30,31);2*4-12,15,23,32H,13-14,16H2,1-3H3,(H,30,31);2*2-12,19H,13H2,1H3,(H,25,26).

What are the key properties of 5-[4-[[7-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one;bis(5-[4-[[7-[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one);bis(5-[4-[[7-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one);bis(5-[4-[[7-[(6-methoxy-3-pyridinyl)oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one)?

5-[4-[[7-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one;bis(5-[4-[[7-[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one);bis(5-[4-[[7-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one);bis(5-[4-[[7-[(6-methoxy-3-pyridinyl)oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one) has a molecular weight of 3583.05 g/mol, XLogP of 28.72, 55 rotatable bonds, 11 hydrogen bond donors, and 51 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[7-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one;bis(5-[4-[[7-[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one);bis(5-[4-[[7-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one);bis(5-[4-[[7-[(6-methoxy-3-pyridinyl)oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one) is sourced from PubChem (CID 158161609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).