1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;ethane

C44H51F3N2O6S — CID 144689408

About 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;ethane

1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;ethane (PubChem CID 144689408) has the molecular formula C44H51F3N2O6S and a molecular weight of 792.96 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;ethane.

Molecular Properties

• Compound Name: 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;ethane
• PubChem CID: 144689408
• Molecular Formula: C44H51F3N2O6S
• Molecular Weight: 792.96 g/mol
• Exact Mass: 792.34
• IUPAC Name: 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;ethane
• SMILES: CC.CC.CN(C)Cc1ccccc1C(=O)CCC(=O)c1ccc2c(c1)CCCO2.O=C(CCC(=O)c1ncccc1C(F)(F)F)c1ccc2c(c1)SCCO2
• InChI: InChI=1S/C22H25NO3.C18H14F3NO3S.2C2H6/c1-23(2)15-18-6-3-4-8-19(18)21(25)11-10-20(24)16-9-12-22-17(14-16)7-5-13-26-22;19-18(20,21)12-2-1-7-22-17(12)14(24)5-4-13(23)11-3-6-15-16(10-11)26-9-8-25-15;2*1-2/h3-4,6,8-9,12,14H,5,7,10-11,13,15H2,1-2H3;1-3,6-7,10H,4-5,8-9H2;2*1-2H3
• InChIKey: ZNQPMDNNKURYFL-UHFFFAOYSA-N
• XLogP: 10.40
• TPSA: 102.87 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.96
LogP ≤ 5	10.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;ethane (CID 144689408) is 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;ethane.

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

The canonical SMILES for 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;ethane is CC.CC.CN(C)Cc1ccccc1C(=O)CCC(=O)c1ccc2c(c1)CCCO2.O=C(CCC(=O)c1ncccc1C(F)(F)F)c1ccc2c(c1)SCCO2.

What is the InChIKey of 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;ethane?

The InChIKey is ZNQPMDNNKURYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3.C18H14F3NO3S.2C2H6/c1-23(2)15-18-6-3-4-8-19(18)21(25)11-10-20(24)16-9-12-22-17(14-16)7-5-13-26-22;19-18(20,21)12-2-1-7-22-17(12)14(24)5-4-13(23)11-3-6-15-16(10-11)26-9-8-25-15;2*1-2/h3-4,6,8-9,12,14H,5,7,10-11,13,15H2,1-2H3;1-3,6-7,10H,4-5,8-9H2;2*1-2H3.

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

1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;ethane has a molecular weight of 792.96 g/mol, XLogP of 10.40, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;ethane is sourced from PubChem (CID 144689408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).