4-[7-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-2,3-dihydro-1-benzofuran-5-yl]-2-(hydroxymethyl)-2-methylbutanoic acid;4-[3-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-4-fluorophenyl]-2-(hydroxymethyl)-2-methylbutanoic acid;(2S)-4-[3-[(E)-2-[3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-4-methylphenyl]-2-(hydroxymethyl)-2-methylbutanoic acid;2-methyl-4-[4-methyl-3-[2-(2-methyl-3-phenylphenyl)ethyl]phenyl]butanoic acid

C117H122F2O18 — CID 167600307

About 4-[7-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-2,3-dihydro-1-benzofuran-5-yl]-2-(hydroxymethyl)-2-methylbutanoic acid;4-[3-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-4-fluorophenyl]-2-(hydroxymethyl)-2-methylbutanoic acid;(2S)-4-[3-[(E)-2-[3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-4-methylphenyl]-2-(hydroxymethyl)-2-methylbutanoic acid;2-methyl-4-[4-methyl-3-[2-(2-methyl-3-phenylphenyl)ethyl]phenyl]butanoic acid

4-[7-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-2,3-dihydro-1-benzofuran-5-yl]-2-(hydroxymethyl)-2-methylbutanoic acid;4-[3-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-4-fluorophenyl]-2-(hydroxymethyl)-2-methylbutanoic acid;(2S)-4-[3-[(E)-2-[3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-4-methylphenyl]-2-(hydroxymethyl)-2-methylbutanoic acid;2-methyl-4-[4-methyl-3-[2-(2-methyl-3-phenylphenyl)ethyl]phenyl]butanoic acid (PubChem CID 167600307) has the molecular formula C117H122F2O18 and a molecular weight of 1854.24 g/mol. Its IUPAC name is 4-[7-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-2,3-dihydro-1-benzofuran-5-yl]-2-(hydroxymethyl)-2-methylbutanoic acid;4-[3-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-4-fluorophenyl]-2-(hydroxymethyl)-2-methylbutanoic acid;(2S)-4-[3-[(E)-2-[3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-4-methylphenyl]-2-(hydroxymethyl)-2-methylbutanoic acid;2-methyl-4-[4-methyl-3-[2-(2-methyl-3-phenylphenyl)ethyl]phenyl]butanoic acid.

Molecular Properties

• Compound Name: 4-[7-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-2,3-dihydro-1-benzofuran-5-yl]-2-(hydroxymethyl)-2-methylbutanoic acid;4-[3-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-4-fluorophenyl]-2-(hydroxymethyl)-2-methylbutanoic acid;(2S)-4-[3-[(E)-2-[3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-4-methylphenyl]-2-(hydroxymethyl)-2-methylbutanoic acid;2-methyl-4-[4-methyl-3-[2-(2-methyl-3-phenylphenyl)ethyl]phenyl]butanoic acid
• PubChem CID: 167600307
• Molecular Formula: C117H122F2O18
• Molecular Weight: 1854.24 g/mol
• Exact Mass: 1852.86
• IUPAC Name: 4-[7-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-2,3-dihydro-1-benzofuran-5-yl]-2-(hydroxymethyl)-2-methylbutanoic acid;4-[3-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-4-fluorophenyl]-2-(hydroxymethyl)-2-methylbutanoic acid;(2S)-4-[3-[(E)-2-[3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-4-methylphenyl]-2-(hydroxymethyl)-2-methylbutanoic acid;2-methyl-4-[4-methyl-3-[2-(2-methyl-3-phenylphenyl)ethyl]phenyl]butanoic acid
• SMILES: Cc1c(/C=C/c2cc(CCC(C)(CO)C(=O)O)cc3c2OCC3)cccc1-c1ccc2c(c1)OCCO2.Cc1c(/C=C/c2cc(CCC(C)(CO)C(=O)O)ccc2F)cccc1-c1ccc2c(c1)OCCO2.Cc1ccc(CCC(C)C(=O)O)cc1CCc1cccc(-c2ccccc2)c1C.Cc1ccc(CC[C@@](C)(CO)C(=O)O)cc1/C=C/c1cccc(-c2ccc3c(c2F)OCCO3)c1C
• InChI: InChI=1S/C31H32O6.C30H31FO5.C29H29FO5.C27H30O2/c1-20-22(4-3-5-26(20)23-8-9-27-28(18-23)36-15-14-35-27)6-7-24-16-21(17-25-11-13-37-29(24)25)10-12-31(2,19-32)30(33)34;1-19-7-8-21(13-14-30(3,18-32)29(33)34)17-23(19)10-9-22-5-4-6-24(20(22)2)25-11-12-26-28(27(25)31)36-16-15-35-26;1-19-21(4-3-5-24(19)22-9-11-26-27(17-22)35-15-14-34-26)7-8-23-16-20(6-10-25(23)30)12-13-29(2,18-31)28(32)33;1-19-12-14-22(15-13-20(2)27(28)29)18-25(19)17-16-23-10-7-11-26(21(23)3)24-8-5-4-6-9-24/h3-9,16-18,32H,10-15,19H2,1-2H3,(H,33,34);4-12,17,32H,13-16,18H2,1-3H3,(H,33,34);3-11,16-17,31H,12-15,18H2,1-2H3,(H,32,33);4-12,14,18,20H,13,15-17H2,1-3H3,(H,28,29)/b7-6+;10-9+;8-7+;/t;30-;;/m.0../s1
• InChIKey: JQELIPNDMLEQHD-COFPTGGASA-N
• XLogP: 23.79
• TPSA: 274.50 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 32
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1854.24
LogP ≤ 5	23.79
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[7-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-2,3-dihydro-1-benzofuran-5-yl]-2-(hydroxymethyl)-2-methylbutanoic acid;4-[3-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-4-fluorophenyl]-2-(hydroxymethyl)-2-methylbutanoic acid;(2S)-4-[3-[(E)-2-[3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-4-methylphenyl]-2-(hydroxymethyl)-2-methylbutanoic acid;2-methyl-4-[4-methyl-3-[2-(2-methyl-3-phenylphenyl)ethyl]phenyl]butanoic acid?

The IUPAC name of 4-[7-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-2,3-dihydro-1-benzofuran-5-yl]-2-(hydroxymethyl)-2-methylbutanoic acid;4-[3-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-4-fluorophenyl]-2-(hydroxymethyl)-2-methylbutanoic acid;(2S)-4-[3-[(E)-2-[3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-4-methylphenyl]-2-(hydroxymethyl)-2-methylbutanoic acid;2-methyl-4-[4-methyl-3-[2-(2-methyl-3-phenylphenyl)ethyl]phenyl]butanoic acid (CID 167600307) is 4-[7-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-2,3-dihydro-1-benzofuran-5-yl]-2-(hydroxymethyl)-2-methylbutanoic acid;4-[3-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-4-fluorophenyl]-2-(hydroxymethyl)-2-methylbutanoic acid;(2S)-4-[3-[(E)-2-[3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-4-methylphenyl]-2-(hydroxymethyl)-2-methylbutanoic acid;2-methyl-4-[4-methyl-3-[2-(2-methyl-3-phenylphenyl)ethyl]phenyl]butanoic acid.

What is the SMILES notation for 4-[7-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-2,3-dihydro-1-benzofuran-5-yl]-2-(hydroxymethyl)-2-methylbutanoic acid;4-[3-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-4-fluorophenyl]-2-(hydroxymethyl)-2-methylbutanoic acid;(2S)-4-[3-[(E)-2-[3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-4-methylphenyl]-2-(hydroxymethyl)-2-methylbutanoic acid;2-methyl-4-[4-methyl-3-[2-(2-methyl-3-phenylphenyl)ethyl]phenyl]butanoic acid?

The canonical SMILES for 4-[7-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-2,3-dihydro-1-benzofuran-5-yl]-2-(hydroxymethyl)-2-methylbutanoic acid;4-[3-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-4-fluorophenyl]-2-(hydroxymethyl)-2-methylbutanoic acid;(2S)-4-[3-[(E)-2-[3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-4-methylphenyl]-2-(hydroxymethyl)-2-methylbutanoic acid;2-methyl-4-[4-methyl-3-[2-(2-methyl-3-phenylphenyl)ethyl]phenyl]butanoic acid is Cc1c(/C=C/c2cc(CCC(C)(CO)C(=O)O)cc3c2OCC3)cccc1-c1ccc2c(c1)OCCO2.Cc1c(/C=C/c2cc(CCC(C)(CO)C(=O)O)ccc2F)cccc1-c1ccc2c(c1)OCCO2.Cc1ccc(CCC(C)C(=O)O)cc1CCc1cccc(-c2ccccc2)c1C.Cc1ccc(CC[C@@](C)(CO)C(=O)O)cc1/C=C/c1cccc(-c2ccc3c(c2F)OCCO3)c1C.

What is the InChIKey of 4-[7-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-2,3-dihydro-1-benzofuran-5-yl]-2-(hydroxymethyl)-2-methylbutanoic acid;4-[3-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-4-fluorophenyl]-2-(hydroxymethyl)-2-methylbutanoic acid;(2S)-4-[3-[(E)-2-[3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-4-methylphenyl]-2-(hydroxymethyl)-2-methylbutanoic acid;2-methyl-4-[4-methyl-3-[2-(2-methyl-3-phenylphenyl)ethyl]phenyl]butanoic acid?

The InChIKey is JQELIPNDMLEQHD-COFPTGGASA-N. The full InChI is InChI=1S/C31H32O6.C30H31FO5.C29H29FO5.C27H30O2/c1-20-22(4-3-5-26(20)23-8-9-27-28(18-23)36-15-14-35-27)6-7-24-16-21(17-25-11-13-37-29(24)25)10-12-31(2,19-32)30(33)34;1-19-7-8-21(13-14-30(3,18-32)29(33)34)17-23(19)10-9-22-5-4-6-24(20(22)2)25-11-12-26-28(27(25)31)36-16-15-35-26;1-19-21(4-3-5-24(19)22-9-11-26-27(17-22)35-15-14-34-26)7-8-23-16-20(6-10-25(23)30)12-13-29(2,18-31)28(32)33;1-19-12-14-22(15-13-20(2)27(28)29)18-25(19)17-16-23-10-7-11-26(21(23)3)24-8-5-4-6-9-24/h3-9,16-18,32H,10-15,19H2,1-2H3,(H,33,34);4-12,17,32H,13-16,18H2,1-3H3,(H,33,34);3-11,16-17,31H,12-15,18H2,1-2H3,(H,32,33);4-12,14,18,20H,13,15-17H2,1-3H3,(H,28,29)/b7-6+;10-9+;8-7+;/t;30-;;/m.0../s1.

What are the key properties of 4-[7-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-2,3-dihydro-1-benzofuran-5-yl]-2-(hydroxymethyl)-2-methylbutanoic acid;4-[3-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-4-fluorophenyl]-2-(hydroxymethyl)-2-methylbutanoic acid;(2S)-4-[3-[(E)-2-[3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-4-methylphenyl]-2-(hydroxymethyl)-2-methylbutanoic acid;2-methyl-4-[4-methyl-3-[2-(2-methyl-3-phenylphenyl)ethyl]phenyl]butanoic acid?

4-[7-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-2,3-dihydro-1-benzofuran-5-yl]-2-(hydroxymethyl)-2-methylbutanoic acid;4-[3-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-4-fluorophenyl]-2-(hydroxymethyl)-2-methylbutanoic acid;(2S)-4-[3-[(E)-2-[3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-4-methylphenyl]-2-(hydroxymethyl)-2-methylbutanoic acid;2-methyl-4-[4-methyl-3-[2-(2-methyl-3-phenylphenyl)ethyl]phenyl]butanoic acid has a molecular weight of 1854.24 g/mol, XLogP of 23.79, 32 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-2,3-dihydro-1-benzofuran-5-yl]-2-(hydroxymethyl)-2-methylbutanoic acid;4-[3-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-4-fluorophenyl]-2-(hydroxymethyl)-2-methylbutanoic acid;(2S)-4-[3-[(E)-2-[3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-4-methylphenyl]-2-(hydroxymethyl)-2-methylbutanoic acid;2-methyl-4-[4-methyl-3-[2-(2-methyl-3-phenylphenyl)ethyl]phenyl]butanoic acid is sourced from PubChem (CID 167600307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).