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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Related Compounds

5-[3-[(E)-2-[3-(2,3-difluorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)-3-methylpentan-2-one
CID 167681291
(3S)-3-(hydroxymethyl)-3-methyl-5-[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]pentan-2-one
CID 167592172
(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]phenyl]butanoic acid
CID 161426140
(3S)-5-[3-[(E)-2-[3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)-3-methylpentan-2-one
CID 167681294
(2R)-2-ethyl-2-methyl-4-[4-methyl-3-[(E)-2-[2-methyl-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]ethenyl]phenyl]butanoic acid
CID 164987726
(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
3,3-bis(hydroxymethyl)-5-[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]pentan-2-one;5-[3-[(E)-2-[3-(2,3-difluorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)pentan-2-one;5-[3-[(E)-2-[3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)-3-methylpentan-2-one;(3S)-5-[3-[(E)-2-[3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)pentan-2-one;5-[3-[(E)-2-[3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)pentan-2-one;5-[3-[(E)-2-[3-(2-fluorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)-3-methylpentan-2-one;3-(hydroxymethyl)-5-[4-methyl-3-[2-(2-methyl-3-phenylphenyl)ethyl]phenyl]pentan-2-one
CID 167537332
5-[3-[(E)-2-[3-(4-chlorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)-3-methylpentan-2-one;5-[3-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-4-fluorophenyl]-3-(hydroxymethyl)pentan-2-one;5-[3-[(E)-2-[3-(3-fluorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)-3-methylpentan-2-one;5-[3-[(E)-2-[3-(4-fluorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)-3-methylpentan-2-one;5-[3-[(E)-2-[3-(2-fluorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)pentan-2-one;3-(hydroxymethyl)-5-[3-[(E)-2-[3-(4-methoxyphenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-methylpentan-2-one;3-(hydroxymethyl)-3-methyl-5-[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]pentan-2-one
CID 167601270
4-(3-tert-butyl-4-methylphenyl)-2-(hydroxymethyl)-2-methylbutanoic acid
CID 158066900
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
(2S)-3-hydroxy-2-methyl-2-[[4-methyl-3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]phenyl]methylamino]propanoic acid
CID 165110481
(2R)-4-[3-tert-butyl-4-(trifluoromethyl)phenyl]-2-(hydroxymethyl)-2-methylbutanoic acid
CID 165028153

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).