(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

C29H32O2 — CID 164987726

IUPAC(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
SMILES[2H]c1c([2H])c([2H])c(-c2cccc(/C=C/c3cc(CC[C@@](C)(CC)C(=O)O)ccc3C)c2C)c([2H])c1[2H]
InChIInChI=1S/C29H32O2/c1-5-29(4,28(30)31)19-18-23-15-14-21(2)26(20-23)17-16-24-12-9-13-27(22(24)3)25-10-7-6-8-11-25/h6-17,20H,5,18-19H2,1-4H3,(H,30,31)/b17-16+/t29-/m1/s1/i6D,7D,8D,10D,11D
InChIKeyOOGFQLDMGBUFLW-NQHBGGQRSA-N
MW417.60 g/mol
LogP7.57
Rot. Bonds8

About (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

(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 (PubChem CID 164987726) has the molecular formula C29H32O2 and a molecular weight of 417.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID164987726
Molecular FormulaC29H32O2
Molecular Weight417.60 g/mol
Exact Mass417.27
IUPAC Name(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
SMILES[2H]c1c([2H])c([2H])c(-c2cccc(/C=C/c3cc(CC[C@@](C)(CC)C(=O)O)ccc3C)c2C)c([2H])c1[2H]
InChIInChI=1S/C29H32O2/c1-5-29(4,28(30)31)19-18-23-15-14-21(2)26(20-23)17-16-24-12-9-13-27(22(24)3)25-10-7-6-8-11-25/h6-17,20H,5,18-19H2,1-4H3,(H,30,31)/b17-16+/t29-/m1/s1/i6D,7D,8D,10D,11D
InChIKeyOOGFQLDMGBUFLW-NQHBGGQRSA-N
XLogP7.57
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.60
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-(hydroxymethyl)-3-methyl-5-[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]pentan-2-one
CID 167592172
4-[3-[(E)-2-[3-(2-fluorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-2-(hydroxymethyl)-2-methylbutanoic acid
CID 161069892
(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]phenyl]butanoic acid
CID 161426140
5-[3-[(E)-2-[3-(2,3-difluorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)-3-methylpentan-2-one
CID 167681291
(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
(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
4-(4-chlorophenyl)-2-ethyl-2-methylbutanoic acid
CID 171407879
(2S)-3-hydroxy-2-methyl-2-[[4-methyl-3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]phenyl]methylamino]propanoic acid
CID 165110481
[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methanol
CID 145435859
(2R)-4-(3-tert-butyl-4-fluorophenyl)-2-ethyl-2-methylbutanoic acid
CID 163777992
(2S)-2-[[dideuterio-[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methyl]amino]-3-hydroxy-2-methylpropanoic acid
CID 169298549
4-(3-tert-butyl-4-methylphenyl)-2-(hydroxymethyl)-2-methylbutanoic acid
CID 158066900

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [2H]c1c([2H])c([2H])c(-c2cccc(/C=C/c3cc(CC[C@@](C)(CC)C(=O)O)ccc3C)c2C)c([2H])c1[2H].
What is the InChIKey of (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?
The InChIKey is OOGFQLDMGBUFLW-NQHBGGQRSA-N. The full InChI is InChI=1S/C29H32O2/c1-5-29(4,28(30)31)19-18-23-15-14-21(2)26(20-23)17-16-24-12-9-13-27(22(24)3)25-10-7-6-8-11-25/h6-17,20H,5,18-19H2,1-4H3,(H,30,31)/b17-16+/t29-/m1/s1/i6D,7D,8D,10D,11D.
What are the key properties of (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?
(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 has a molecular weight of 417.60 g/mol, XLogP of 7.57, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 164987726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).