1-(3-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-[[[6-[4-(2-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]-5-(trifluoromethyl)-2-pyridinyl]methyl-methylamino]methyl]phenyl]butane-1,4-dione

C39H35F3N2O10 — CID 123136179

About 1-(3-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-[[[6-[4-(2-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]-5-(trifluoromethyl)-2-pyridinyl]methyl-methylamino]methyl]phenyl]butane-1,4-dione

1-(3-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-[[[6-[4-(2-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]-5-(trifluoromethyl)-2-pyridinyl]methyl-methylamino]methyl]phenyl]butane-1,4-dione (PubChem CID 123136179) has the molecular formula C39H35F3N2O10 and a molecular weight of 748.71 g/mol. Its IUPAC name is 1-(3-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-[[[6-[4-(2-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]-5-(trifluoromethyl)-2-pyridinyl]methyl-methylamino]methyl]phenyl]butane-1,4-dione.

Molecular Properties

• Compound Name: 1-(3-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-[[[6-[4-(2-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]-5-(trifluoromethyl)-2-pyridinyl]methyl-methylamino]methyl]phenyl]butane-1,4-dione
• PubChem CID: 123136179
• Molecular Formula: C39H35F3N2O10
• Molecular Weight: 748.71 g/mol
• Exact Mass: 748.22
• IUPAC Name: 1-(3-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-[[[6-[4-(2-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]-5-(trifluoromethyl)-2-pyridinyl]methyl-methylamino]methyl]phenyl]butane-1,4-dione
• SMILES: CN(Cc1ccc(C(F)(F)F)c(C(=O)CCC(=O)c2ccc3c(c2)OCC(O)O3)n1)Cc1ccccc1C(=O)CCC(=O)c1ccc2c(c1)OC(O)CO2
• InChI: InChI=1S/C39H35F3N2O10/c1-44(18-24-4-2-3-5-26(24)30(47)12-10-28(45)23-6-14-32-35(17-23)54-37(50)20-51-32)19-25-8-9-27(39(40,41)42)38(43-25)31(48)13-11-29(46)22-7-15-33-34(16-22)52-21-36(49)53-33/h2-9,14-17,36-37,49-50H,10-13,18-21H2,1H3
• InChIKey: DZAWWEUJJMZDCN-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 161.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	748.71
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-[[[6-[4-(2-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]-5-(trifluoromethyl)-2-pyridinyl]methyl-methylamino]methyl]phenyl]butane-1,4-dione?

The IUPAC name of 1-(3-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-[[[6-[4-(2-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]-5-(trifluoromethyl)-2-pyridinyl]methyl-methylamino]methyl]phenyl]butane-1,4-dione (CID 123136179) is 1-(3-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-[[[6-[4-(2-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]-5-(trifluoromethyl)-2-pyridinyl]methyl-methylamino]methyl]phenyl]butane-1,4-dione.

What is the SMILES notation for 1-(3-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-[[[6-[4-(2-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]-5-(trifluoromethyl)-2-pyridinyl]methyl-methylamino]methyl]phenyl]butane-1,4-dione?

The canonical SMILES for 1-(3-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-[[[6-[4-(2-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]-5-(trifluoromethyl)-2-pyridinyl]methyl-methylamino]methyl]phenyl]butane-1,4-dione is CN(Cc1ccc(C(F)(F)F)c(C(=O)CCC(=O)c2ccc3c(c2)OCC(O)O3)n1)Cc1ccccc1C(=O)CCC(=O)c1ccc2c(c1)OC(O)CO2.

What is the InChIKey of 1-(3-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-[[[6-[4-(2-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]-5-(trifluoromethyl)-2-pyridinyl]methyl-methylamino]methyl]phenyl]butane-1,4-dione?

The InChIKey is DZAWWEUJJMZDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35F3N2O10/c1-44(18-24-4-2-3-5-26(24)30(47)12-10-28(45)23-6-14-32-35(17-23)54-37(50)20-51-32)19-25-8-9-27(39(40,41)42)38(43-25)31(48)13-11-29(46)22-7-15-33-34(16-22)52-21-36(49)53-33/h2-9,14-17,36-37,49-50H,10-13,18-21H2,1H3.

What are the key properties of 1-(3-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-[[[6-[4-(2-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]-5-(trifluoromethyl)-2-pyridinyl]methyl-methylamino]methyl]phenyl]butane-1,4-dione?

1-(3-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-[[[6-[4-(2-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]-5-(trifluoromethyl)-2-pyridinyl]methyl-methylamino]methyl]phenyl]butane-1,4-dione has a molecular weight of 748.71 g/mol, XLogP of 5.60, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-[[[6-[4-(2-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]-5-(trifluoromethyl)-2-pyridinyl]methyl-methylamino]methyl]phenyl]butane-1,4-dione is sourced from PubChem (CID 123136179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).