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

C39H35F3N2O9 — CID 123365369

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

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-[[[6-[4-(3-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 123365369) has the molecular formula C39H35F3N2O9 and a molecular weight of 732.71 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-[[[6-[4-(3-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-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-[[[6-[4-(3-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: 123365369
• Molecular Formula: C39H35F3N2O9
• Molecular Weight: 732.71 g/mol
• Exact Mass: 732.23
• IUPAC Name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-[[[6-[4-(3-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)OC(O)CO3)n1)Cc1ccccc1C(=O)CCC(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C39H35F3N2O9/c1-44(20-25-4-2-3-5-27(25)31(47)12-10-29(45)23-6-14-33-35(18-23)51-17-16-50-33)21-26-8-9-28(39(40,41)42)38(43-26)32(48)13-11-30(46)24-7-15-34-36(19-24)53-37(49)22-52-34/h2-9,14-15,18-19,37,49H,10-13,16-17,20-22H2,1H3
• InChIKey: FDFDTEQOTGGCSC-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 141.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	732.71
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-[[[6-[4-(3-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-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-[[[6-[4-(3-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]-5-(trifluoromethyl)-2-pyridinyl]methyl-methylamino]methyl]phenyl]butane-1,4-dione (CID 123365369) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-[[[6-[4-(3-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-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-[[[6-[4-(3-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-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-[[[6-[4-(3-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)OC(O)CO3)n1)Cc1ccccc1C(=O)CCC(=O)c1ccc2c(c1)OCCO2.

What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-[[[6-[4-(3-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 FDFDTEQOTGGCSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35F3N2O9/c1-44(20-25-4-2-3-5-27(25)31(47)12-10-29(45)23-6-14-33-35(18-23)51-17-16-50-33)21-26-8-9-28(39(40,41)42)38(43-26)32(48)13-11-30(46)24-7-15-34-36(19-24)53-37(49)22-52-34/h2-9,14-15,18-19,37,49H,10-13,16-17,20-22H2,1H3.

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

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-[[[6-[4-(3-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 732.71 g/mol, XLogP of 6.28, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-[[[6-[4-(3-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 123365369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).