2-[2,6-dimethyl-4-[3-(4-methylsulfanylphenyl)-3-propan-2-yloxypropyl]phenoxy]-2-methylpropanoic acid

C25H34O4S — CID 24781285

IUPAC2-[2,6-dimethyl-4-[3-(4-methylsulfanylphenyl)-3-propan-2-yloxypropyl]phenoxy]-2-methylpropanoic acid
SMILESCSc1ccc(C(CCc2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)OC(C)C)cc1
InChIInChI=1S/C25H34O4S/c1-16(2)28-22(20-9-11-21(30-7)12-10-20)13-8-19-14-17(3)23(18(4)15-19)29-25(5,6)24(26)27/h9-12,14-16,22H,8,13H2,1-7H3,(H,26,27)
InChIKeyXTPVNKBGUZCGBZ-UHFFFAOYSA-N
MW430.61 g/mol
LogP6.37
Rot. Bonds10

About 2-[2,6-dimethyl-4-[3-(4-methylsulfanylphenyl)-3-propan-2-yloxypropyl]phenoxy]-2-methylpropanoic acid

2-[2,6-dimethyl-4-[3-(4-methylsulfanylphenyl)-3-propan-2-yloxypropyl]phenoxy]-2-methylpropanoic acid (PubChem CID 24781285) has the molecular formula C25H34O4S and a molecular weight of 430.61 g/mol. Its IUPAC name is 2-[2,6-dimethyl-4-[3-(4-methylsulfanylphenyl)-3-propan-2-yloxypropyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2,6-dimethyl-4-[3-(4-methylsulfanylphenyl)-3-propan-2-yloxypropyl]phenoxy]-2-methylpropanoic acid
PubChem CID24781285
Molecular FormulaC25H34O4S
Molecular Weight430.61 g/mol
Exact Mass430.22
IUPAC Name2-[2,6-dimethyl-4-[3-(4-methylsulfanylphenyl)-3-propan-2-yloxypropyl]phenoxy]-2-methylpropanoic acid
SMILESCSc1ccc(C(CCc2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)OC(C)C)cc1
InChIInChI=1S/C25H34O4S/c1-16(2)28-22(20-9-11-21(30-7)12-10-20)13-8-19-14-17(3)23(18(4)15-19)29-25(5,6)24(26)27/h9-12,14-16,22H,8,13H2,1-7H3,(H,26,27)
InChIKeyXTPVNKBGUZCGBZ-UHFFFAOYSA-N
XLogP6.37
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.61
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2,6-dimethyl-4-[3-(4-methylsulfanylphenyl)-3-phenylmethoxypropyl]phenoxy]-2-methylpropanoic acid
CID 24780973
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-[(E)-3-(4-methylsulfanylphenyl)but-1-enyl]phenoxy]-2-methylpropanoic acid
CID 166766366
bicyclo[3.1.0]hexane;2-[4-[1-ethoxy-3-(4-methylsulfanylphenyl)propyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 67253887
2-[2,6-dimethyl-4-[(2R,3R)-3-(4-methylsulfanylbenzoyl)pentan-2-yl]phenoxy]-2-methylpropanoic acid
CID 138649147
2-[4-(3,4-dimethyl-5-oxo-5-phenylpentyl)-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 138649197
2-[2,6-dimethyl-4-[2-[4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid
CID 139338943
2-[4-[(2S,3R)-4-[4-[2-[4-[(2R,3S)-4-[4-[[2-[4-[(3S,4R)-3,4-dimethyl-5-(4-methylsulfanylphenyl)-5-oxopentyl]-2,6-dimethylphenoxy]-2-methylpropanoyl]oxymethylsulfanyl]phenyl]-2,3-dimethyl-4-oxobutyl]-2,6-dimethylphenoxy]-2-methylpropanoyl]oxysulfanylphenyl]-2,3-dimethyl-4-oxobutyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 138649358
2-[2,6-dimethyl-4-[(3S,4S)-4-(4-methylsulfanylbenzoyl)hexan-3-yl]phenoxy]-2-methylpropanoic acid
CID 138649224
2-[4-[(3S,4R)-5-(4-bromophenyl)-3,4-dimethyl-5-oxopentyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 138649396
2-(4-ethyl-2,6-dimethylphenoxy)-2-methylpropanoic acid
CID 145439775

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dimethyl-4-[3-(4-methylsulfanylphenyl)-3-propan-2-yloxypropyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[2,6-dimethyl-4-[3-(4-methylsulfanylphenyl)-3-propan-2-yloxypropyl]phenoxy]-2-methylpropanoic acid (CID 24781285) is 2-[2,6-dimethyl-4-[3-(4-methylsulfanylphenyl)-3-propan-2-yloxypropyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[2,6-dimethyl-4-[3-(4-methylsulfanylphenyl)-3-propan-2-yloxypropyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[2,6-dimethyl-4-[3-(4-methylsulfanylphenyl)-3-propan-2-yloxypropyl]phenoxy]-2-methylpropanoic acid is CSc1ccc(C(CCc2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)OC(C)C)cc1.
What is the InChIKey of 2-[2,6-dimethyl-4-[3-(4-methylsulfanylphenyl)-3-propan-2-yloxypropyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is XTPVNKBGUZCGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O4S/c1-16(2)28-22(20-9-11-21(30-7)12-10-20)13-8-19-14-17(3)23(18(4)15-19)29-25(5,6)24(26)27/h9-12,14-16,22H,8,13H2,1-7H3,(H,26,27).
What are the key properties of 2-[2,6-dimethyl-4-[3-(4-methylsulfanylphenyl)-3-propan-2-yloxypropyl]phenoxy]-2-methylpropanoic acid?
2-[2,6-dimethyl-4-[3-(4-methylsulfanylphenyl)-3-propan-2-yloxypropyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 430.61 g/mol, XLogP of 6.37, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dimethyl-4-[3-(4-methylsulfanylphenyl)-3-propan-2-yloxypropyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 24781285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).