4-(2-ethoxy-2-oxoethoxy)-3-methyl-2-[[4-[4-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-sulfinatoamino]phenyl]phenyl]carbamoyl]-1-benzofuran

C35H39N2O9S- — CID 91319185

About 4-(2-ethoxy-2-oxoethoxy)-3-methyl-2-[[4-[4-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-sulfinatoamino]phenyl]phenyl]carbamoyl]-1-benzofuran

4-(2-ethoxy-2-oxoethoxy)-3-methyl-2-[[4-[4-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-sulfinatoamino]phenyl]phenyl]carbamoyl]-1-benzofuran (PubChem CID 91319185) has the molecular formula C35H39N2O9S- and a molecular weight of 663.77 g/mol. Its IUPAC name is 4-(2-ethoxy-2-oxoethoxy)-3-methyl-2-[[4-[4-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-sulfinatoamino]phenyl]phenyl]carbamoyl]-1-benzofuran.

Molecular Properties

• Compound Name: 4-(2-ethoxy-2-oxoethoxy)-3-methyl-2-[[4-[4-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-sulfinatoamino]phenyl]phenyl]carbamoyl]-1-benzofuran
• PubChem CID: 91319185
• Molecular Formula: C35H39N2O9S-
• Molecular Weight: 663.77 g/mol
• Exact Mass: 663.24
• IUPAC Name: 4-(2-ethoxy-2-oxoethoxy)-3-methyl-2-[[4-[4-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-sulfinatoamino]phenyl]phenyl]carbamoyl]-1-benzofuran
• SMILES: CCOC(=O)COc1cccc2oc(C(=O)Nc3ccc(-c4ccc(N(C(C(=O)OC(C)(C)C)C(C)C)S(=O)[O-])cc4)cc3)c(C)c12
• InChI: InChI=1S/C35H40N2O9S/c1-8-43-29(38)20-44-27-10-9-11-28-30(27)22(4)32(45-28)33(39)36-25-16-12-23(13-17-25)24-14-18-26(19-15-24)37(47(41)42)31(21(2)3)34(40)46-35(5,6)7/h9-19,21,31H,8,20H2,1-7H3,(H,36,39)(H,41,42)/p-1
• InChIKey: SKIPIBHILKTNNJ-UHFFFAOYSA-M
• XLogP: 6.57
• TPSA: 147.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.77
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethoxy-2-oxoethoxy)-3-methyl-2-[[4-[4-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-sulfinatoamino]phenyl]phenyl]carbamoyl]-1-benzofuran?

The IUPAC name of 4-(2-ethoxy-2-oxoethoxy)-3-methyl-2-[[4-[4-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-sulfinatoamino]phenyl]phenyl]carbamoyl]-1-benzofuran (CID 91319185) is 4-(2-ethoxy-2-oxoethoxy)-3-methyl-2-[[4-[4-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-sulfinatoamino]phenyl]phenyl]carbamoyl]-1-benzofuran.

What is the SMILES notation for 4-(2-ethoxy-2-oxoethoxy)-3-methyl-2-[[4-[4-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-sulfinatoamino]phenyl]phenyl]carbamoyl]-1-benzofuran?

The canonical SMILES for 4-(2-ethoxy-2-oxoethoxy)-3-methyl-2-[[4-[4-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-sulfinatoamino]phenyl]phenyl]carbamoyl]-1-benzofuran is CCOC(=O)COc1cccc2oc(C(=O)Nc3ccc(-c4ccc(N(C(C(=O)OC(C)(C)C)C(C)C)S(=O)[O-])cc4)cc3)c(C)c12.

What is the InChIKey of 4-(2-ethoxy-2-oxoethoxy)-3-methyl-2-[[4-[4-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-sulfinatoamino]phenyl]phenyl]carbamoyl]-1-benzofuran?

The InChIKey is SKIPIBHILKTNNJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H40N2O9S/c1-8-43-29(38)20-44-27-10-9-11-28-30(27)22(4)32(45-28)33(39)36-25-16-12-23(13-17-25)24-14-18-26(19-15-24)37(47(41)42)31(21(2)3)34(40)46-35(5,6)7/h9-19,21,31H,8,20H2,1-7H3,(H,36,39)(H,41,42)/p-1.

What are the key properties of 4-(2-ethoxy-2-oxoethoxy)-3-methyl-2-[[4-[4-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-sulfinatoamino]phenyl]phenyl]carbamoyl]-1-benzofuran?

4-(2-ethoxy-2-oxoethoxy)-3-methyl-2-[[4-[4-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-sulfinatoamino]phenyl]phenyl]carbamoyl]-1-benzofuran has a molecular weight of 663.77 g/mol, XLogP of 6.57, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-ethoxy-2-oxoethoxy)-3-methyl-2-[[4-[4-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-sulfinatoamino]phenyl]phenyl]carbamoyl]-1-benzofuran is sourced from PubChem (CID 91319185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).