ethyl 2-[4-[2,3-dimethyl-4-(4-methylsulfanylphenyl)-4-oxobutyl]-2,6-dimethylphenoxy]-2-methylpropanoate

C27H36O4S — CID 138649355

IUPACethyl 2-[4-[2,3-dimethyl-4-(4-methylsulfanylphenyl)-4-oxobutyl]-2,6-dimethylphenoxy]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1c(C)cc(CC(C)C(C)C(=O)c2ccc(SC)cc2)cc1C
InChIInChI=1S/C27H36O4S/c1-9-30-26(29)27(6,7)31-25-18(3)15-21(16-19(25)4)14-17(2)20(5)24(28)22-10-12-23(32-8)13-11-22/h10-13,15-17,20H,9,14H2,1-8H3
InChIKeyCNOGGNCNPGLYLJ-UHFFFAOYSA-N
MW456.65 g/mol
LogP6.44
Rot. Bonds10

About ethyl 2-[4-[2,3-dimethyl-4-(4-methylsulfanylphenyl)-4-oxobutyl]-2,6-dimethylphenoxy]-2-methylpropanoate

ethyl 2-[4-[2,3-dimethyl-4-(4-methylsulfanylphenyl)-4-oxobutyl]-2,6-dimethylphenoxy]-2-methylpropanoate (PubChem CID 138649355) has the molecular formula C27H36O4S and a molecular weight of 456.65 g/mol. Its IUPAC name is ethyl 2-[4-[2,3-dimethyl-4-(4-methylsulfanylphenyl)-4-oxobutyl]-2,6-dimethylphenoxy]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[4-[2,3-dimethyl-4-(4-methylsulfanylphenyl)-4-oxobutyl]-2,6-dimethylphenoxy]-2-methylpropanoate
PubChem CID138649355
Molecular FormulaC27H36O4S
Molecular Weight456.65 g/mol
Exact Mass456.23
IUPAC Nameethyl 2-[4-[2,3-dimethyl-4-(4-methylsulfanylphenyl)-4-oxobutyl]-2,6-dimethylphenoxy]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1c(C)cc(CC(C)C(C)C(=O)c2ccc(SC)cc2)cc1C
InChIInChI=1S/C27H36O4S/c1-9-30-26(29)27(6,7)31-25-18(3)15-21(16-19(25)4)14-17(2)20(5)24(28)22-10-12-23(32-8)13-11-22/h10-13,15-17,20H,9,14H2,1-8H3
InChIKeyCNOGGNCNPGLYLJ-UHFFFAOYSA-N
XLogP6.44
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.65
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[4-[2,3-dimethyl-4-(4-methylsulfanylphenyl)-4-oxobutyl]-2,6-dimethylphenoxy]-2-methylpropanoate with MolForge

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Related Compounds

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-[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
ethyl 2-[4-[2-[(3R)-1-acetyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoate
CID 146606282
ethyl 2-methyl-2-(2-methyl-4-methylsulfanylphenoxy)propanoate
CID 71192492
3-methylbutyl (3R,4R)-3-[2-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate
CID 153411965
3-methylbutyl 3-[2-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate
CID 145439793
2-[2,6-dimethyl-4-[(3S,4S)-4-(4-methylsulfanylbenzoyl)hexan-3-yl]phenoxy]-2-methylpropanoic acid
CID 138649224
ethyl 2-(2,6-dimethylphenoxy)-2-methylpropanoate;(4-methylsulfanylphenyl)-[(3R)-pyrrolidin-3-yl]methanone
CID 145439843
ethyl 2-[2,6-dimethyl-4-[3-[4-(4-methylsulfanylphenyl)-5-oxotetrazol-1-yl]propyl]phenoxy]-2-methylpropanoate
CID 176907535
2-[4-(3,4-dimethyl-5-oxo-5-phenylpentyl)-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 138649197

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2,3-dimethyl-4-(4-methylsulfanylphenyl)-4-oxobutyl]-2,6-dimethylphenoxy]-2-methylpropanoate?
The IUPAC name of ethyl 2-[4-[2,3-dimethyl-4-(4-methylsulfanylphenyl)-4-oxobutyl]-2,6-dimethylphenoxy]-2-methylpropanoate (CID 138649355) is ethyl 2-[4-[2,3-dimethyl-4-(4-methylsulfanylphenyl)-4-oxobutyl]-2,6-dimethylphenoxy]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[4-[2,3-dimethyl-4-(4-methylsulfanylphenyl)-4-oxobutyl]-2,6-dimethylphenoxy]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[4-[2,3-dimethyl-4-(4-methylsulfanylphenyl)-4-oxobutyl]-2,6-dimethylphenoxy]-2-methylpropanoate is CCOC(=O)C(C)(C)Oc1c(C)cc(CC(C)C(C)C(=O)c2ccc(SC)cc2)cc1C.
What is the InChIKey of ethyl 2-[4-[2,3-dimethyl-4-(4-methylsulfanylphenyl)-4-oxobutyl]-2,6-dimethylphenoxy]-2-methylpropanoate?
The InChIKey is CNOGGNCNPGLYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O4S/c1-9-30-26(29)27(6,7)31-25-18(3)15-21(16-19(25)4)14-17(2)20(5)24(28)22-10-12-23(32-8)13-11-22/h10-13,15-17,20H,9,14H2,1-8H3.
What are the key properties of ethyl 2-[4-[2,3-dimethyl-4-(4-methylsulfanylphenyl)-4-oxobutyl]-2,6-dimethylphenoxy]-2-methylpropanoate?
ethyl 2-[4-[2,3-dimethyl-4-(4-methylsulfanylphenyl)-4-oxobutyl]-2,6-dimethylphenoxy]-2-methylpropanoate has a molecular weight of 456.65 g/mol, XLogP of 6.44, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[2,3-dimethyl-4-(4-methylsulfanylphenyl)-4-oxobutyl]-2,6-dimethylphenoxy]-2-methylpropanoate is sourced from PubChem (CID 138649355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).