2-[2,6-dimethyl-4-[(E)-3-(4-methylsulfanylphenyl)but-1-enyl]phenoxy]-2-methylpropanoic acid

C23H28O3S — CID 166766366

IUPAC2-[2,6-dimethyl-4-[(E)-3-(4-methylsulfanylphenyl)but-1-enyl]phenoxy]-2-methylpropanoic acid
SMILESCSc1ccc(C(C)/C=C/c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1
InChIInChI=1S/C23H28O3S/c1-15(19-9-11-20(27-6)12-10-19)7-8-18-13-16(2)21(17(3)14-18)26-23(4,5)22(24)25/h7-15H,1-6H3,(H,24,25)/b8-7+
InChIKeyPTHUDXOAOOTJEI-BQYQJAHWSA-N
MW384.54 g/mol
LogP6.08
Rot. Bonds7

About 2-[2,6-dimethyl-4-[(E)-3-(4-methylsulfanylphenyl)but-1-enyl]phenoxy]-2-methylpropanoic acid

2-[2,6-dimethyl-4-[(E)-3-(4-methylsulfanylphenyl)but-1-enyl]phenoxy]-2-methylpropanoic acid (PubChem CID 166766366) has the molecular formula C23H28O3S and a molecular weight of 384.54 g/mol. Its IUPAC name is 2-[2,6-dimethyl-4-[(E)-3-(4-methylsulfanylphenyl)but-1-enyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2,6-dimethyl-4-[(E)-3-(4-methylsulfanylphenyl)but-1-enyl]phenoxy]-2-methylpropanoic acid
PubChem CID166766366
Molecular FormulaC23H28O3S
Molecular Weight384.54 g/mol
Exact Mass384.18
IUPAC Name2-[2,6-dimethyl-4-[(E)-3-(4-methylsulfanylphenyl)but-1-enyl]phenoxy]-2-methylpropanoic acid
SMILESCSc1ccc(C(C)/C=C/c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1
InChIInChI=1S/C23H28O3S/c1-15(19-9-11-20(27-6)12-10-19)7-8-18-13-16(2)21(17(3)14-18)26-23(4,5)22(24)25/h7-15H,1-6H3,(H,24,25)/b8-7+
InChIKeyPTHUDXOAOOTJEI-BQYQJAHWSA-N
XLogP6.08
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.54
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-[3-hydroxy-3-(4-methylsulfanylphenyl)prop-1-enyl]-2,6-dimethylphenoxy]-3-methylbutan-2-one
CID 169425964
2-[2,6-dimethyl-4-[3-methyl-4-(4-methylsulfanylphenyl)butan-2-yl]phenoxy]-2-methylpropanoic acid
CID 138648565
2-[2,6-dimethyl-4-[(2S,3R)-3-methyl-4-(4-methylsulfanylphenyl)butan-2-yl]phenoxy]-2-methylpropanoic acid
CID 138649140
2-[2,6-dimethyl-4-[(2R,3R)-3-(4-methylsulfanylbenzoyl)pentan-2-yl]phenoxy]-2-methylpropanoic acid
CID 138649147
2-[2,6-dimethyl-4-[3-(4-methylsulfanylphenyl)-3-propan-2-yloxypropyl]phenoxy]-2-methylpropanoic acid
CID 24781285
2-[2,6-dimethyl-4-[(E)-3-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid
CID 146607240
2-[2,6-dimethyl-4-[(E)-3-(6-methylsulfanyl-1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid
CID 146607234
2-[2,6-dimethyl-4-[(3S,4S)-4-(4-methylsulfanylbenzoyl)hexan-3-yl]phenoxy]-2-methylpropanoic acid
CID 138649224
2-[2,6-dimethyl-4-[3-(4-methylsulfanylphenyl)-3-phenylmethoxypropyl]phenoxy]-2-methylpropanoic acid
CID 24780973
2-[2,6-dimethyl-4-[(E)-3-[6-(2-methylpropylsulfanyl)-1-benzofuran-2-yl]-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid
CID 146607197
2-[2,6-dimethyl-4-[3-(4-methylsulfanyl-1-benzofuran-2-yl)-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid
CID 146562692
2-[2,6-dimethyl-4-[(E)-3-(2-methylsulfanyl-1-benzothiophen-5-yl)-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid
CID 146607236

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dimethyl-4-[(E)-3-(4-methylsulfanylphenyl)but-1-enyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[2,6-dimethyl-4-[(E)-3-(4-methylsulfanylphenyl)but-1-enyl]phenoxy]-2-methylpropanoic acid (CID 166766366) is 2-[2,6-dimethyl-4-[(E)-3-(4-methylsulfanylphenyl)but-1-enyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[2,6-dimethyl-4-[(E)-3-(4-methylsulfanylphenyl)but-1-enyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[2,6-dimethyl-4-[(E)-3-(4-methylsulfanylphenyl)but-1-enyl]phenoxy]-2-methylpropanoic acid is CSc1ccc(C(C)/C=C/c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1.
What is the InChIKey of 2-[2,6-dimethyl-4-[(E)-3-(4-methylsulfanylphenyl)but-1-enyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is PTHUDXOAOOTJEI-BQYQJAHWSA-N. The full InChI is InChI=1S/C23H28O3S/c1-15(19-9-11-20(27-6)12-10-19)7-8-18-13-16(2)21(17(3)14-18)26-23(4,5)22(24)25/h7-15H,1-6H3,(H,24,25)/b8-7+.
What are the key properties of 2-[2,6-dimethyl-4-[(E)-3-(4-methylsulfanylphenyl)but-1-enyl]phenoxy]-2-methylpropanoic acid?
2-[2,6-dimethyl-4-[(E)-3-(4-methylsulfanylphenyl)but-1-enyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 384.54 g/mol, XLogP of 6.08, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dimethyl-4-[(E)-3-(4-methylsulfanylphenyl)but-1-enyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 166766366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).