(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;4-[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]pentanoic acid

C57H59FO7 — CID 167686483

About (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;4-[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]pentanoic 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;4-[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]pentanoic acid (PubChem CID 167686483) has the molecular formula C57H59FO7 and a molecular weight of 875.09 g/mol. Its IUPAC name is (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;4-[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]pentanoic acid.

Molecular Properties

• Compound Name: (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;4-[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]pentanoic acid
• PubChem CID: 167686483
• Molecular Formula: C57H59FO7
• Molecular Weight: 875.09 g/mol
• Exact Mass: 874.42
• IUPAC Name: (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;4-[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]pentanoic acid
• SMILES: Cc1ccc(C(C)CCC(=O)O)cc1/C=C/c1cccc(-c2ccccc2)c1C.Cc1ccc(CC[C@@](C)(CO)C(=O)O)cc1/C=C/c1cccc(-c2ccc3c(c2F)OCCO3)c1C
• InChI: InChI=1S/C30H31FO5.C27H28O2/c1-19-7-8-21(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;1-19-12-14-24(20(2)13-17-27(28)29)18-25(19)16-15-22-10-7-11-26(21(22)3)23-8-5-4-6-9-23/h4-12,17,32H,13-16,18H2,1-3H3,(H,33,34);4-12,14-16,18,20H,13,17H2,1-3H3,(H,28,29)/b10-9+;16-15+/t30-;/m0./s1
• InChIKey: WHHFRIANMIFHMD-LIVNFGKVSA-N
• XLogP: 13.18
• TPSA: 113.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	875.09
LogP ≤ 5	13.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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;4-[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]pentanoic acid?

The IUPAC name of (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;4-[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]pentanoic acid (CID 167686483) is (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;4-[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]pentanoic acid.

What is the SMILES notation for (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;4-[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]pentanoic acid?

The canonical SMILES for (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;4-[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]pentanoic acid is Cc1ccc(C(C)CCC(=O)O)cc1/C=C/c1cccc(-c2ccccc2)c1C.Cc1ccc(CC[C@@](C)(CO)C(=O)O)cc1/C=C/c1cccc(-c2ccc3c(c2F)OCCO3)c1C.

What is the InChIKey of (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;4-[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]pentanoic acid?

The InChIKey is WHHFRIANMIFHMD-LIVNFGKVSA-N. The full InChI is InChI=1S/C30H31FO5.C27H28O2/c1-19-7-8-21(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;1-19-12-14-24(20(2)13-17-27(28)29)18-25(19)16-15-22-10-7-11-26(21(22)3)23-8-5-4-6-9-23/h4-12,17,32H,13-16,18H2,1-3H3,(H,33,34);4-12,14-16,18,20H,13,17H2,1-3H3,(H,28,29)/b10-9+;16-15+/t30-;/m0./s1.

What are the key properties of (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;4-[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]pentanoic 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;4-[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]pentanoic acid has a molecular weight of 875.09 g/mol, XLogP of 13.18, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (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;4-[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]pentanoic acid is sourced from PubChem (CID 167686483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).