1-[2-[(dimethylamino)methyl]phenyl]-4-(3-nitroso-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(2-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione

C39H36F3N3O10 — CID 144689577

About 1-[2-[(dimethylamino)methyl]phenyl]-4-(3-nitroso-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(2-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione

1-[2-[(dimethylamino)methyl]phenyl]-4-(3-nitroso-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(2-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione (PubChem CID 144689577) has the molecular formula C39H36F3N3O10 and a molecular weight of 763.72 g/mol. Its IUPAC name is 1-[2-[(dimethylamino)methyl]phenyl]-4-(3-nitroso-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(2-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione.

Molecular Properties

• Compound Name: 1-[2-[(dimethylamino)methyl]phenyl]-4-(3-nitroso-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(2-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione
• PubChem CID: 144689577
• Molecular Formula: C39H36F3N3O10
• Molecular Weight: 763.72 g/mol
• Exact Mass: 763.24
• IUPAC Name: 1-[2-[(dimethylamino)methyl]phenyl]-4-(3-nitroso-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(2-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione
• SMILES: CN(C)Cc1ccccc1C(=O)CCC(=O)c1ccc2c(c1)OC(N=O)CO2.O=C(CCC(=O)c1ncccc1C(F)(F)F)c1ccc2c(c1)OCC(O)O2
• InChI: InChI=1S/C21H22N2O5.C18H14F3NO5/c1-23(2)12-15-5-3-4-6-16(15)18(25)9-8-17(24)14-7-10-19-20(11-14)28-21(22-26)13-27-19;19-18(20,21)11-2-1-7-22-17(11)13(24)5-4-12(23)10-3-6-14-15(8-10)26-9-16(25)27-14/h3-7,10-11,21H,8-9,12-13H2,1-2H3;1-3,6-8,16,25H,4-5,9H2
• InChIKey: SILGZJNHTPPFAO-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 170.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	763.72
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of 1-[2-[(dimethylamino)methyl]phenyl]-4-(3-nitroso-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(2-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione (CID 144689577) is 1-[2-[(dimethylamino)methyl]phenyl]-4-(3-nitroso-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(2-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione.

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

The canonical SMILES for 1-[2-[(dimethylamino)methyl]phenyl]-4-(3-nitroso-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(2-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione is CN(C)Cc1ccccc1C(=O)CCC(=O)c1ccc2c(c1)OC(N=O)CO2.O=C(CCC(=O)c1ncccc1C(F)(F)F)c1ccc2c(c1)OCC(O)O2.

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

The InChIKey is SILGZJNHTPPFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5.C18H14F3NO5/c1-23(2)12-15-5-3-4-6-16(15)18(25)9-8-17(24)14-7-10-19-20(11-14)28-21(22-26)13-27-19;19-18(20,21)11-2-1-7-22-17(11)13(24)5-4-12(23)10-3-6-14-15(8-10)26-9-16(25)27-14/h3-7,10-11,21H,8-9,12-13H2,1-2H3;1-3,6-8,16,25H,4-5,9H2.

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

1-[2-[(dimethylamino)methyl]phenyl]-4-(3-nitroso-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(2-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione has a molecular weight of 763.72 g/mol, XLogP of 6.49, 13 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(dimethylamino)methyl]phenyl]-4-(3-nitroso-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(2-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione is sourced from PubChem (CID 144689577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).