4-[3-[(E)-2-[3-(2-fluorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-2-(hydroxymethyl)-2-methylbutanoic acid

C28H29FO3 — CID 161069892

IUPAC4-[3-[(E)-2-[3-(2-fluorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-2-(hydroxymethyl)-2-methylbutanoic acid
SMILESCc1ccc(CCC(C)(CO)C(=O)O)cc1/C=C/c1cccc(-c2ccccc2F)c1C
InChIInChI=1S/C28H29FO3/c1-19-11-12-21(15-16-28(3,18-30)27(31)32)17-23(19)14-13-22-7-6-9-24(20(22)2)25-8-4-5-10-26(25)29/h4-14,17,30H,15-16,18H2,1-3H3,(H,31,32)/b14-13+
InChIKeyRBZOUIXRQSKXNL-BUHFOSPRSA-N
MW432.54 g/mol
LogP6.30
Rot. Bonds8

About 4-[3-[(E)-2-[3-(2-fluorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-2-(hydroxymethyl)-2-methylbutanoic acid

4-[3-[(E)-2-[3-(2-fluorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-2-(hydroxymethyl)-2-methylbutanoic acid (PubChem CID 161069892) has the molecular formula C28H29FO3 and a molecular weight of 432.54 g/mol. Its IUPAC name is 4-[3-[(E)-2-[3-(2-fluorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-2-(hydroxymethyl)-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[3-[(E)-2-[3-(2-fluorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-2-(hydroxymethyl)-2-methylbutanoic acid
PubChem CID161069892
Molecular FormulaC28H29FO3
Molecular Weight432.54 g/mol
Exact Mass432.21
IUPAC Name4-[3-[(E)-2-[3-(2-fluorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-2-(hydroxymethyl)-2-methylbutanoic acid
SMILESCc1ccc(CCC(C)(CO)C(=O)O)cc1/C=C/c1cccc(-c2ccccc2F)c1C
InChIInChI=1S/C28H29FO3/c1-19-11-12-21(15-16-28(3,18-30)27(31)32)17-23(19)14-13-22-7-6-9-24(20(22)2)25-8-4-5-10-26(25)29/h4-14,17,30H,15-16,18H2,1-3H3,(H,31,32)/b14-13+
InChIKeyRBZOUIXRQSKXNL-BUHFOSPRSA-N
XLogP6.30
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.54
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(E)-2-[3-(2-fluorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-2-(hydroxymethyl)-2-methylbutanoic acid?
The IUPAC name of 4-[3-[(E)-2-[3-(2-fluorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-2-(hydroxymethyl)-2-methylbutanoic acid (CID 161069892) is 4-[3-[(E)-2-[3-(2-fluorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-2-(hydroxymethyl)-2-methylbutanoic acid.
What is the SMILES notation for 4-[3-[(E)-2-[3-(2-fluorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-2-(hydroxymethyl)-2-methylbutanoic acid?
The canonical SMILES for 4-[3-[(E)-2-[3-(2-fluorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-2-(hydroxymethyl)-2-methylbutanoic acid is Cc1ccc(CCC(C)(CO)C(=O)O)cc1/C=C/c1cccc(-c2ccccc2F)c1C.
What is the InChIKey of 4-[3-[(E)-2-[3-(2-fluorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-2-(hydroxymethyl)-2-methylbutanoic acid?
The InChIKey is RBZOUIXRQSKXNL-BUHFOSPRSA-N. The full InChI is InChI=1S/C28H29FO3/c1-19-11-12-21(15-16-28(3,18-30)27(31)32)17-23(19)14-13-22-7-6-9-24(20(22)2)25-8-4-5-10-26(25)29/h4-14,17,30H,15-16,18H2,1-3H3,(H,31,32)/b14-13+.
What are the key properties of 4-[3-[(E)-2-[3-(2-fluorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-2-(hydroxymethyl)-2-methylbutanoic acid?
4-[3-[(E)-2-[3-(2-fluorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-2-(hydroxymethyl)-2-methylbutanoic acid has a molecular weight of 432.54 g/mol, XLogP of 6.30, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(E)-2-[3-(2-fluorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-2-(hydroxymethyl)-2-methylbutanoic acid is sourced from PubChem (CID 161069892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).