1-[2-[(dimethylamino)methyl]phenyl]-4-(furan-2-yl)butane-1,4-dione;1-(2-ethylphenyl)-4-(furan-2-yl)butane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-(furan-2-yl)butane-1,4-dione;1-(furan-2-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(furan-2-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(furan-2-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-(3-methyl-2-pyridinyl)-4-thiophen-2-ylbutane-1,4-dione;1-pyridazin-3-yl-4-thiophen-2-ylbutane-1,4-dione;1-pyridin-3-yl-4-thiophen-2-ylbutane-1,4-dione

C127H115F4N9O25S3 — CID 157357956

About 1-[2-[(dimethylamino)methyl]phenyl]-4-(furan-2-yl)butane-1,4-dione;1-(2-ethylphenyl)-4-(furan-2-yl)butane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-(furan-2-yl)butane-1,4-dione;1-(furan-2-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(furan-2-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(furan-2-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-(3-methyl-2-pyridinyl)-4-thiophen-2-ylbutane-1,4-dione;1-pyridazin-3-yl-4-thiophen-2-ylbutane-1,4-dione;1-pyridin-3-yl-4-thiophen-2-ylbutane-1,4-dione

1-[2-[(dimethylamino)methyl]phenyl]-4-(furan-2-yl)butane-1,4-dione;1-(2-ethylphenyl)-4-(furan-2-yl)butane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-(furan-2-yl)butane-1,4-dione;1-(furan-2-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(furan-2-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(furan-2-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-(3-methyl-2-pyridinyl)-4-thiophen-2-ylbutane-1,4-dione;1-pyridazin-3-yl-4-thiophen-2-ylbutane-1,4-dione;1-pyridin-3-yl-4-thiophen-2-ylbutane-1,4-dione (PubChem CID 157357956) has the molecular formula C127H115F4N9O25S3 and a molecular weight of 2339.55 g/mol. Its IUPAC name is 1-[2-[(dimethylamino)methyl]phenyl]-4-(furan-2-yl)butane-1,4-dione;1-(2-ethylphenyl)-4-(furan-2-yl)butane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-(furan-2-yl)butane-1,4-dione;1-(furan-2-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(furan-2-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(furan-2-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-(3-methyl-2-pyridinyl)-4-thiophen-2-ylbutane-1,4-dione;1-pyridazin-3-yl-4-thiophen-2-ylbutane-1,4-dione;1-pyridin-3-yl-4-thiophen-2-ylbutane-1,4-dione.

Molecular Properties

• Compound Name: 1-[2-[(dimethylamino)methyl]phenyl]-4-(furan-2-yl)butane-1,4-dione;1-(2-ethylphenyl)-4-(furan-2-yl)butane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-(furan-2-yl)butane-1,4-dione;1-(furan-2-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(furan-2-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(furan-2-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-(3-methyl-2-pyridinyl)-4-thiophen-2-ylbutane-1,4-dione;1-pyridazin-3-yl-4-thiophen-2-ylbutane-1,4-dione;1-pyridin-3-yl-4-thiophen-2-ylbutane-1,4-dione
• PubChem CID: 157357956
• Molecular Formula: C127H115F4N9O25S3
• Molecular Weight: 2339.55 g/mol
• Exact Mass: 2337.71
• IUPAC Name: 1-[2-[(dimethylamino)methyl]phenyl]-4-(furan-2-yl)butane-1,4-dione;1-(2-ethylphenyl)-4-(furan-2-yl)butane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-(furan-2-yl)butane-1,4-dione;1-(furan-2-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(furan-2-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(furan-2-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-(3-methyl-2-pyridinyl)-4-thiophen-2-ylbutane-1,4-dione;1-pyridazin-3-yl-4-thiophen-2-ylbutane-1,4-dione;1-pyridin-3-yl-4-thiophen-2-ylbutane-1,4-dione
• SMILES: CCc1ccccc1C(=O)CCC(=O)c1ccco1.CN(C)Cc1ccccc1C(=O)CCC(=O)c1ccco1.COc1cccnc1C(=O)CCC(=O)c1ccco1.Cc1cccnc1C(=O)CCC(=O)c1ccco1.Cc1cccnc1C(=O)CCC(=O)c1cccs1.O=C(CCC(=O)c1cccs1)c1cccnc1.O=C(CCC(=O)c1cccs1)c1cccnn1.O=C(CCC(=O)c1ncccc1C(F)(F)F)c1ccco1.O=C(CCC(=O)c1ncccc1F)c1ccco1
• InChI: InChI=1S/C17H19NO3.C16H16O3.C14H10F3NO3.C14H13NO4.C14H13NO3.C14H13NO2S.C13H10FNO3.C13H11NO2S.C12H10N2O2S/c1-18(2)12-13-6-3-4-7-14(13)15(19)9-10-16(20)17-8-5-11-21-17;1-2-12-6-3-4-7-13(12)14(17)9-10-15(18)16-8-5-11-19-16;15-14(16,17)9-3-1-7-18-13(9)11(20)6-5-10(19)12-4-2-8-21-12;1-18-13-4-2-8-15-14(13)11(17)7-6-10(16)12-5-3-9-19-12;2*1-10-4-2-8-15-14(10)12(17)7-6-11(16)13-5-3-9-18-13;14-9-3-1-7-15-13(9)11(17)6-5-10(16)12-4-2-8-18-12;15-11(10-3-1-7-14-9-10)5-6-12(16)13-4-2-8-17-13;15-10(9-3-1-7-13-14-9)5-6-11(16)12-4-2-8-17-12/h3-8,11H,9-10,12H2,1-2H3;3-8,11H,2,9-10H2,1H3;1-4,7-8H,5-6H2;2-5,8-9H,6-7H2,1H3;2*2-5,8-9H,6-7H2,1H3;1-4,7-8H,5-6H2;1-4,7-9H,5-6H2;1-4,7-8H,5-6H2
• InChIKey: BIHRRHRFMKXRET-UHFFFAOYSA-N
• XLogP: 27.10
• TPSA: 501.69 Ų
• H-Bond Acceptors: 37
• Rotatable Bonds: 49
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2339.55
LogP ≤ 5	27.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	37

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(dimethylamino)methyl]phenyl]-4-(furan-2-yl)butane-1,4-dione;1-(2-ethylphenyl)-4-(furan-2-yl)butane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-(furan-2-yl)butane-1,4-dione;1-(furan-2-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(furan-2-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(furan-2-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-(3-methyl-2-pyridinyl)-4-thiophen-2-ylbutane-1,4-dione;1-pyridazin-3-yl-4-thiophen-2-ylbutane-1,4-dione;1-pyridin-3-yl-4-thiophen-2-ylbutane-1,4-dione?

The IUPAC name of 1-[2-[(dimethylamino)methyl]phenyl]-4-(furan-2-yl)butane-1,4-dione;1-(2-ethylphenyl)-4-(furan-2-yl)butane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-(furan-2-yl)butane-1,4-dione;1-(furan-2-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(furan-2-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(furan-2-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-(3-methyl-2-pyridinyl)-4-thiophen-2-ylbutane-1,4-dione;1-pyridazin-3-yl-4-thiophen-2-ylbutane-1,4-dione;1-pyridin-3-yl-4-thiophen-2-ylbutane-1,4-dione (CID 157357956) is 1-[2-[(dimethylamino)methyl]phenyl]-4-(furan-2-yl)butane-1,4-dione;1-(2-ethylphenyl)-4-(furan-2-yl)butane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-(furan-2-yl)butane-1,4-dione;1-(furan-2-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(furan-2-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(furan-2-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-(3-methyl-2-pyridinyl)-4-thiophen-2-ylbutane-1,4-dione;1-pyridazin-3-yl-4-thiophen-2-ylbutane-1,4-dione;1-pyridin-3-yl-4-thiophen-2-ylbutane-1,4-dione.

What is the SMILES notation for 1-[2-[(dimethylamino)methyl]phenyl]-4-(furan-2-yl)butane-1,4-dione;1-(2-ethylphenyl)-4-(furan-2-yl)butane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-(furan-2-yl)butane-1,4-dione;1-(furan-2-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(furan-2-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(furan-2-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-(3-methyl-2-pyridinyl)-4-thiophen-2-ylbutane-1,4-dione;1-pyridazin-3-yl-4-thiophen-2-ylbutane-1,4-dione;1-pyridin-3-yl-4-thiophen-2-ylbutane-1,4-dione?

The canonical SMILES for 1-[2-[(dimethylamino)methyl]phenyl]-4-(furan-2-yl)butane-1,4-dione;1-(2-ethylphenyl)-4-(furan-2-yl)butane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-(furan-2-yl)butane-1,4-dione;1-(furan-2-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(furan-2-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(furan-2-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-(3-methyl-2-pyridinyl)-4-thiophen-2-ylbutane-1,4-dione;1-pyridazin-3-yl-4-thiophen-2-ylbutane-1,4-dione;1-pyridin-3-yl-4-thiophen-2-ylbutane-1,4-dione is CCc1ccccc1C(=O)CCC(=O)c1ccco1.CN(C)Cc1ccccc1C(=O)CCC(=O)c1ccco1.COc1cccnc1C(=O)CCC(=O)c1ccco1.Cc1cccnc1C(=O)CCC(=O)c1ccco1.Cc1cccnc1C(=O)CCC(=O)c1cccs1.O=C(CCC(=O)c1cccs1)c1cccnc1.O=C(CCC(=O)c1cccs1)c1cccnn1.O=C(CCC(=O)c1ncccc1C(F)(F)F)c1ccco1.O=C(CCC(=O)c1ncccc1F)c1ccco1.

What is the InChIKey of 1-[2-[(dimethylamino)methyl]phenyl]-4-(furan-2-yl)butane-1,4-dione;1-(2-ethylphenyl)-4-(furan-2-yl)butane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-(furan-2-yl)butane-1,4-dione;1-(furan-2-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(furan-2-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(furan-2-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-(3-methyl-2-pyridinyl)-4-thiophen-2-ylbutane-1,4-dione;1-pyridazin-3-yl-4-thiophen-2-ylbutane-1,4-dione;1-pyridin-3-yl-4-thiophen-2-ylbutane-1,4-dione?

The InChIKey is BIHRRHRFMKXRET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3.C16H16O3.C14H10F3NO3.C14H13NO4.C14H13NO3.C14H13NO2S.C13H10FNO3.C13H11NO2S.C12H10N2O2S/c1-18(2)12-13-6-3-4-7-14(13)15(19)9-10-16(20)17-8-5-11-21-17;1-2-12-6-3-4-7-13(12)14(17)9-10-15(18)16-8-5-11-19-16;15-14(16,17)9-3-1-7-18-13(9)11(20)6-5-10(19)12-4-2-8-21-12;1-18-13-4-2-8-15-14(13)11(17)7-6-10(16)12-5-3-9-19-12;2*1-10-4-2-8-15-14(10)12(17)7-6-11(16)13-5-3-9-18-13;14-9-3-1-7-15-13(9)11(17)6-5-10(16)12-4-2-8-18-12;15-11(10-3-1-7-14-9-10)5-6-12(16)13-4-2-8-17-13;15-10(9-3-1-7-13-14-9)5-6-11(16)12-4-2-8-17-12/h3-8,11H,9-10,12H2,1-2H3;3-8,11H,2,9-10H2,1H3;1-4,7-8H,5-6H2;2-5,8-9H,6-7H2,1H3;2*2-5,8-9H,6-7H2,1H3;1-4,7-8H,5-6H2;1-4,7-9H,5-6H2;1-4,7-8H,5-6H2.

What are the key properties of 1-[2-[(dimethylamino)methyl]phenyl]-4-(furan-2-yl)butane-1,4-dione;1-(2-ethylphenyl)-4-(furan-2-yl)butane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-(furan-2-yl)butane-1,4-dione;1-(furan-2-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(furan-2-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(furan-2-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-(3-methyl-2-pyridinyl)-4-thiophen-2-ylbutane-1,4-dione;1-pyridazin-3-yl-4-thiophen-2-ylbutane-1,4-dione;1-pyridin-3-yl-4-thiophen-2-ylbutane-1,4-dione?

1-[2-[(dimethylamino)methyl]phenyl]-4-(furan-2-yl)butane-1,4-dione;1-(2-ethylphenyl)-4-(furan-2-yl)butane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-(furan-2-yl)butane-1,4-dione;1-(furan-2-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(furan-2-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(furan-2-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-(3-methyl-2-pyridinyl)-4-thiophen-2-ylbutane-1,4-dione;1-pyridazin-3-yl-4-thiophen-2-ylbutane-1,4-dione;1-pyridin-3-yl-4-thiophen-2-ylbutane-1,4-dione has a molecular weight of 2339.55 g/mol, XLogP of 27.10, 49 rotatable bonds, 0 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(dimethylamino)methyl]phenyl]-4-(furan-2-yl)butane-1,4-dione;1-(2-ethylphenyl)-4-(furan-2-yl)butane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-(furan-2-yl)butane-1,4-dione;1-(furan-2-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(furan-2-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(furan-2-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-(3-methyl-2-pyridinyl)-4-thiophen-2-ylbutane-1,4-dione;1-pyridazin-3-yl-4-thiophen-2-ylbutane-1,4-dione;1-pyridin-3-yl-4-thiophen-2-ylbutane-1,4-dione is sourced from PubChem (CID 157357956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).