2-[2,6-dimethyl-4-[(1S,2S)-2-(4-methylsulfanylbenzoyl)cyclopentyl]phenoxy]-2-methylpropanoic acid

C25H30O4S — CID 159779236

IUPAC2-[2,6-dimethyl-4-[(1S,2S)-2-(4-methylsulfanylbenzoyl)cyclopentyl]phenoxy]-2-methylpropanoic acid
SMILESCSc1ccc(C(=O)[C@H]2CCC[C@@H]2c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1
InChIInChI=1S/C25H30O4S/c1-15-13-18(14-16(2)23(15)29-25(3,4)24(27)28)20-7-6-8-21(20)22(26)17-9-11-19(30-5)12-10-17/h9-14,20-21H,6-8H2,1-5H3,(H,27,28)/t20-,21+/m1/s1
InChIKeyHHFWGTXLIKSYKE-RTWAWAEBSA-N
MW426.58 g/mol
LogP6.03
Rot. Bonds7

About 2-[2,6-dimethyl-4-[(1S,2S)-2-(4-methylsulfanylbenzoyl)cyclopentyl]phenoxy]-2-methylpropanoic acid

2-[2,6-dimethyl-4-[(1S,2S)-2-(4-methylsulfanylbenzoyl)cyclopentyl]phenoxy]-2-methylpropanoic acid (PubChem CID 159779236) has the molecular formula C25H30O4S and a molecular weight of 426.58 g/mol. Its IUPAC name is 2-[2,6-dimethyl-4-[(1S,2S)-2-(4-methylsulfanylbenzoyl)cyclopentyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2,6-dimethyl-4-[(1S,2S)-2-(4-methylsulfanylbenzoyl)cyclopentyl]phenoxy]-2-methylpropanoic acid
PubChem CID159779236
Molecular FormulaC25H30O4S
Molecular Weight426.58 g/mol
Exact Mass426.19
IUPAC Name2-[2,6-dimethyl-4-[(1S,2S)-2-(4-methylsulfanylbenzoyl)cyclopentyl]phenoxy]-2-methylpropanoic acid
SMILESCSc1ccc(C(=O)[C@H]2CCC[C@@H]2c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1
InChIInChI=1S/C25H30O4S/c1-15-13-18(14-16(2)23(15)29-25(3,4)24(27)28)20-7-6-8-21(20)22(26)17-9-11-19(30-5)12-10-17/h9-14,20-21H,6-8H2,1-5H3,(H,27,28)/t20-,21+/m1/s1
InChIKeyHHFWGTXLIKSYKE-RTWAWAEBSA-N
XLogP6.03
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.58
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dimethyl-4-[(1S,2S)-2-(4-methylsulfanylbenzoyl)cyclopentyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[2,6-dimethyl-4-[(1S,2S)-2-(4-methylsulfanylbenzoyl)cyclopentyl]phenoxy]-2-methylpropanoic acid (CID 159779236) is 2-[2,6-dimethyl-4-[(1S,2S)-2-(4-methylsulfanylbenzoyl)cyclopentyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[2,6-dimethyl-4-[(1S,2S)-2-(4-methylsulfanylbenzoyl)cyclopentyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[2,6-dimethyl-4-[(1S,2S)-2-(4-methylsulfanylbenzoyl)cyclopentyl]phenoxy]-2-methylpropanoic acid is CSc1ccc(C(=O)[C@H]2CCC[C@@H]2c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1.
What is the InChIKey of 2-[2,6-dimethyl-4-[(1S,2S)-2-(4-methylsulfanylbenzoyl)cyclopentyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is HHFWGTXLIKSYKE-RTWAWAEBSA-N. The full InChI is InChI=1S/C25H30O4S/c1-15-13-18(14-16(2)23(15)29-25(3,4)24(27)28)20-7-6-8-21(20)22(26)17-9-11-19(30-5)12-10-17/h9-14,20-21H,6-8H2,1-5H3,(H,27,28)/t20-,21+/m1/s1.
What are the key properties of 2-[2,6-dimethyl-4-[(1S,2S)-2-(4-methylsulfanylbenzoyl)cyclopentyl]phenoxy]-2-methylpropanoic acid?
2-[2,6-dimethyl-4-[(1S,2S)-2-(4-methylsulfanylbenzoyl)cyclopentyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 426.58 g/mol, XLogP of 6.03, 7 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-[(1S,2S)-2-(4-methylsulfanylbenzoyl)cyclopentyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 159779236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).