1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-phenylbutane-1,4-dione;1-(2-fluorophenyl)-4-(1H-indol-5-yl)butane-1,4-dione;1-(3-fluorophenyl)-4-(1H-indol-5-yl)butane-1,4-dione;1-(4-fluorophenyl)-4-(1H-indol-5-yl)butane-1,4-dione;1-(1H-indol-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(1H-indol-5-yl)-4-(3-methoxyphenyl)butane-1,4-dione;1-(1H-indol-5-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(1H-indol-5-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(1H-indol-5-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione

C167H134F12N8O22 — CID 159623501

About 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-phenylbutane-1,4-dione;1-(2-fluorophenyl)-4-(1H-indol-5-yl)butane-1,4-dione;1-(3-fluorophenyl)-4-(1H-indol-5-yl)butane-1,4-dione;1-(4-fluorophenyl)-4-(1H-indol-5-yl)butane-1,4-dione;1-(1H-indol-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(1H-indol-5-yl)-4-(3-methoxyphenyl)butane-1,4-dione;1-(1H-indol-5-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(1H-indol-5-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(1H-indol-5-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione

1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-phenylbutane-1,4-dione;1-(2-fluorophenyl)-4-(1H-indol-5-yl)butane-1,4-dione;1-(3-fluorophenyl)-4-(1H-indol-5-yl)butane-1,4-dione;1-(4-fluorophenyl)-4-(1H-indol-5-yl)butane-1,4-dione;1-(1H-indol-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(1H-indol-5-yl)-4-(3-methoxyphenyl)butane-1,4-dione;1-(1H-indol-5-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(1H-indol-5-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(1H-indol-5-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione (PubChem CID 159623501) has the molecular formula C167H134F12N8O22 and a molecular weight of 2832.92 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-phenylbutane-1,4-dione;1-(2-fluorophenyl)-4-(1H-indol-5-yl)butane-1,4-dione;1-(3-fluorophenyl)-4-(1H-indol-5-yl)butane-1,4-dione;1-(4-fluorophenyl)-4-(1H-indol-5-yl)butane-1,4-dione;1-(1H-indol-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(1H-indol-5-yl)-4-(3-methoxyphenyl)butane-1,4-dione;1-(1H-indol-5-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(1H-indol-5-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(1H-indol-5-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione.

Molecular Properties

• Compound Name: 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-phenylbutane-1,4-dione;1-(2-fluorophenyl)-4-(1H-indol-5-yl)butane-1,4-dione;1-(3-fluorophenyl)-4-(1H-indol-5-yl)butane-1,4-dione;1-(4-fluorophenyl)-4-(1H-indol-5-yl)butane-1,4-dione;1-(1H-indol-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(1H-indol-5-yl)-4-(3-methoxyphenyl)butane-1,4-dione;1-(1H-indol-5-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(1H-indol-5-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(1H-indol-5-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione
• PubChem CID: 159623501
• Molecular Formula: C167H134F12N8O22
• Molecular Weight: 2832.92 g/mol
• Exact Mass: 2830.94
• IUPAC Name: 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-phenylbutane-1,4-dione;1-(2-fluorophenyl)-4-(1H-indol-5-yl)butane-1,4-dione;1-(3-fluorophenyl)-4-(1H-indol-5-yl)butane-1,4-dione;1-(4-fluorophenyl)-4-(1H-indol-5-yl)butane-1,4-dione;1-(1H-indol-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(1H-indol-5-yl)-4-(3-methoxyphenyl)butane-1,4-dione;1-(1H-indol-5-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(1H-indol-5-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(1H-indol-5-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione
• SMILES: COc1cccc(C(=O)CCC(=O)c2ccc3[nH]ccc3c2)c1.COc1ccccc1C(=O)CCC(=O)c1ccc2[nH]ccc2c1.O=C(CCC(=O)c1ccc2[nH]ccc2c1)c1ccc(C(F)(F)F)cc1.O=C(CCC(=O)c1ccc2[nH]ccc2c1)c1ccc(F)cc1.O=C(CCC(=O)c1ccc2[nH]ccc2c1)c1cccc(C(F)(F)F)c1.O=C(CCC(=O)c1ccc2[nH]ccc2c1)c1cccc(F)c1.O=C(CCC(=O)c1cccc2c1OCCO2)c1ccccc1.O=C(CCC(=O)c1ccccc1C(F)(F)F)c1ccc2[nH]ccc2c1.O=C(CCC(=O)c1ccccc1F)c1ccc2[nH]ccc2c1
• InChI: InChI=1S/3C19H14F3NO2.2C19H17NO3.3C18H14FNO2.C18H16O4/c20-19(21,22)15-4-1-12(2-5-15)17(24)7-8-18(25)14-3-6-16-13(11-14)9-10-23-16;20-19(21,22)15-3-1-2-13(11-15)17(24)6-7-18(25)14-4-5-16-12(10-14)8-9-23-16;20-19(21,22)15-4-2-1-3-14(15)18(25)8-7-17(24)13-5-6-16-12(11-13)9-10-23-16;1-23-16-4-2-3-14(12-16)18(21)7-8-19(22)15-5-6-17-13(11-15)9-10-20-17;1-23-19-5-3-2-4-15(19)18(22)9-8-17(21)14-6-7-16-13(12-14)10-11-20-16;19-15-4-1-12(2-5-15)17(21)7-8-18(22)14-3-6-16-13(11-14)9-10-20-16;19-15-3-1-2-13(11-15)17(21)6-7-18(22)14-4-5-16-12(10-14)8-9-20-16;19-15-4-2-1-3-14(15)18(22)8-7-17(21)13-5-6-16-12(11-13)9-10-20-16;19-15(13-5-2-1-3-6-13)9-10-16(20)14-7-4-8-17-18(14)22-12-11-21-17/h1-6,9-11,23H,7-8H2;1-5,8-11,23H,6-7H2;1-6,9-11,23H,7-8H2;2-6,9-12,20H,7-8H2,1H3;2-7,10-12,20H,8-9H2,1H3;1-6,9-11,20H,7-8H2;1-5,8-11,20H,6-7H2;1-6,9-11,20H,7-8H2;1-8H,9-12H2
• InChIKey: MOEQSCYUPZGZDI-UHFFFAOYSA-N
• XLogP: 38.90
• TPSA: 470.50 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 47
• Heavy Atoms: 209
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2832.92
LogP ≤ 5	38.90
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-phenylbutane-1,4-dione;1-(2-fluorophenyl)-4-(1H-indol-5-yl)butane-1,4-dione;1-(3-fluorophenyl)-4-(1H-indol-5-yl)butane-1,4-dione;1-(4-fluorophenyl)-4-(1H-indol-5-yl)butane-1,4-dione;1-(1H-indol-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(1H-indol-5-yl)-4-(3-methoxyphenyl)butane-1,4-dione;1-(1H-indol-5-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(1H-indol-5-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(1H-indol-5-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione?

The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-phenylbutane-1,4-dione;1-(2-fluorophenyl)-4-(1H-indol-5-yl)butane-1,4-dione;1-(3-fluorophenyl)-4-(1H-indol-5-yl)butane-1,4-dione;1-(4-fluorophenyl)-4-(1H-indol-5-yl)butane-1,4-dione;1-(1H-indol-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(1H-indol-5-yl)-4-(3-methoxyphenyl)butane-1,4-dione;1-(1H-indol-5-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(1H-indol-5-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(1H-indol-5-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione (CID 159623501) is 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-phenylbutane-1,4-dione;1-(2-fluorophenyl)-4-(1H-indol-5-yl)butane-1,4-dione;1-(3-fluorophenyl)-4-(1H-indol-5-yl)butane-1,4-dione;1-(4-fluorophenyl)-4-(1H-indol-5-yl)butane-1,4-dione;1-(1H-indol-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(1H-indol-5-yl)-4-(3-methoxyphenyl)butane-1,4-dione;1-(1H-indol-5-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(1H-indol-5-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(1H-indol-5-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione.

What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-phenylbutane-1,4-dione;1-(2-fluorophenyl)-4-(1H-indol-5-yl)butane-1,4-dione;1-(3-fluorophenyl)-4-(1H-indol-5-yl)butane-1,4-dione;1-(4-fluorophenyl)-4-(1H-indol-5-yl)butane-1,4-dione;1-(1H-indol-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(1H-indol-5-yl)-4-(3-methoxyphenyl)butane-1,4-dione;1-(1H-indol-5-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(1H-indol-5-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(1H-indol-5-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione?

The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-phenylbutane-1,4-dione;1-(2-fluorophenyl)-4-(1H-indol-5-yl)butane-1,4-dione;1-(3-fluorophenyl)-4-(1H-indol-5-yl)butane-1,4-dione;1-(4-fluorophenyl)-4-(1H-indol-5-yl)butane-1,4-dione;1-(1H-indol-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(1H-indol-5-yl)-4-(3-methoxyphenyl)butane-1,4-dione;1-(1H-indol-5-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(1H-indol-5-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(1H-indol-5-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione is COc1cccc(C(=O)CCC(=O)c2ccc3[nH]ccc3c2)c1.COc1ccccc1C(=O)CCC(=O)c1ccc2[nH]ccc2c1.O=C(CCC(=O)c1ccc2[nH]ccc2c1)c1ccc(C(F)(F)F)cc1.O=C(CCC(=O)c1ccc2[nH]ccc2c1)c1ccc(F)cc1.O=C(CCC(=O)c1ccc2[nH]ccc2c1)c1cccc(C(F)(F)F)c1.O=C(CCC(=O)c1ccc2[nH]ccc2c1)c1cccc(F)c1.O=C(CCC(=O)c1cccc2c1OCCO2)c1ccccc1.O=C(CCC(=O)c1ccccc1C(F)(F)F)c1ccc2[nH]ccc2c1.O=C(CCC(=O)c1ccccc1F)c1ccc2[nH]ccc2c1.

What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-phenylbutane-1,4-dione;1-(2-fluorophenyl)-4-(1H-indol-5-yl)butane-1,4-dione;1-(3-fluorophenyl)-4-(1H-indol-5-yl)butane-1,4-dione;1-(4-fluorophenyl)-4-(1H-indol-5-yl)butane-1,4-dione;1-(1H-indol-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(1H-indol-5-yl)-4-(3-methoxyphenyl)butane-1,4-dione;1-(1H-indol-5-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(1H-indol-5-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(1H-indol-5-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione?

The InChIKey is MOEQSCYUPZGZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/3C19H14F3NO2.2C19H17NO3.3C18H14FNO2.C18H16O4/c20-19(21,22)15-4-1-12(2-5-15)17(24)7-8-18(25)14-3-6-16-13(11-14)9-10-23-16;20-19(21,22)15-3-1-2-13(11-15)17(24)6-7-18(25)14-4-5-16-12(10-14)8-9-23-16;20-19(21,22)15-4-2-1-3-14(15)18(25)8-7-17(24)13-5-6-16-12(11-13)9-10-23-16;1-23-16-4-2-3-14(12-16)18(21)7-8-19(22)15-5-6-17-13(11-15)9-10-20-17;1-23-19-5-3-2-4-15(19)18(22)9-8-17(21)14-6-7-16-13(12-14)10-11-20-16;19-15-4-1-12(2-5-15)17(21)7-8-18(22)14-3-6-16-13(11-14)9-10-20-16;19-15-3-1-2-13(11-15)17(21)6-7-18(22)14-4-5-16-12(10-14)8-9-20-16;19-15-4-2-1-3-14(15)18(22)8-7-17(21)13-5-6-16-12(11-13)9-10-20-16;19-15(13-5-2-1-3-6-13)9-10-16(20)14-7-4-8-17-18(14)22-12-11-21-17/h1-6,9-11,23H,7-8H2;1-5,8-11,23H,6-7H2;1-6,9-11,23H,7-8H2;2-6,9-12,20H,7-8H2,1H3;2-7,10-12,20H,8-9H2,1H3;1-6,9-11,20H,7-8H2;1-5,8-11,20H,6-7H2;1-6,9-11,20H,7-8H2;1-8H,9-12H2.

What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-phenylbutane-1,4-dione;1-(2-fluorophenyl)-4-(1H-indol-5-yl)butane-1,4-dione;1-(3-fluorophenyl)-4-(1H-indol-5-yl)butane-1,4-dione;1-(4-fluorophenyl)-4-(1H-indol-5-yl)butane-1,4-dione;1-(1H-indol-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(1H-indol-5-yl)-4-(3-methoxyphenyl)butane-1,4-dione;1-(1H-indol-5-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(1H-indol-5-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(1H-indol-5-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione?

1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-phenylbutane-1,4-dione;1-(2-fluorophenyl)-4-(1H-indol-5-yl)butane-1,4-dione;1-(3-fluorophenyl)-4-(1H-indol-5-yl)butane-1,4-dione;1-(4-fluorophenyl)-4-(1H-indol-5-yl)butane-1,4-dione;1-(1H-indol-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(1H-indol-5-yl)-4-(3-methoxyphenyl)butane-1,4-dione;1-(1H-indol-5-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(1H-indol-5-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(1H-indol-5-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione has a molecular weight of 2832.92 g/mol, XLogP of 38.90, 47 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-phenylbutane-1,4-dione;1-(2-fluorophenyl)-4-(1H-indol-5-yl)butane-1,4-dione;1-(3-fluorophenyl)-4-(1H-indol-5-yl)butane-1,4-dione;1-(4-fluorophenyl)-4-(1H-indol-5-yl)butane-1,4-dione;1-(1H-indol-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(1H-indol-5-yl)-4-(3-methoxyphenyl)butane-1,4-dione;1-(1H-indol-5-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(1H-indol-5-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(1H-indol-5-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione is sourced from PubChem (CID 159623501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).