ethyl 2-[4-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]sulfanylphenoxy]-2-methylpropanoate

C24H30O6S — CID 3052850

IUPACethyl 2-[4-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]sulfanylphenoxy]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(Sc2ccc(OC(C)(C)C(=O)OCC)cc2)cc1
InChIInChI=1S/C24H30O6S/c1-7-27-21(25)23(3,4)29-17-9-13-19(14-10-17)31-20-15-11-18(12-16-20)30-24(5,6)22(26)28-8-2/h9-16H,7-8H2,1-6H3
InChIKeyRZZGJPVIGVNYEZ-UHFFFAOYSA-N
MW446.57 g/mol
LogP5.28
Rot. Bonds10

About ethyl 2-[4-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]sulfanylphenoxy]-2-methylpropanoate

ethyl 2-[4-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]sulfanylphenoxy]-2-methylpropanoate (PubChem CID 3052850) has the molecular formula C24H30O6S and a molecular weight of 446.57 g/mol. Its IUPAC name is ethyl 2-[4-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]sulfanylphenoxy]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[4-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]sulfanylphenoxy]-2-methylpropanoate
PubChem CID3052850
Molecular FormulaC24H30O6S
Molecular Weight446.57 g/mol
Exact Mass446.18
IUPAC Nameethyl 2-[4-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]sulfanylphenoxy]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(Sc2ccc(OC(C)(C)C(=O)OCC)cc2)cc1
InChIInChI=1S/C24H30O6S/c1-7-27-21(25)23(3,4)29-17-9-13-19(14-10-17)31-20-15-11-18(12-16-20)30-24(5,6)22(26)28-8-2/h9-16H,7-8H2,1-6H3
InChIKeyRZZGJPVIGVNYEZ-UHFFFAOYSA-N
XLogP5.28
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.57
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]sulfanylphenoxy]-2-methylpropanoate?
The IUPAC name of ethyl 2-[4-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]sulfanylphenoxy]-2-methylpropanoate (CID 3052850) is ethyl 2-[4-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]sulfanylphenoxy]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[4-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]sulfanylphenoxy]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[4-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]sulfanylphenoxy]-2-methylpropanoate is CCOC(=O)C(C)(C)Oc1ccc(Sc2ccc(OC(C)(C)C(=O)OCC)cc2)cc1.
What is the InChIKey of ethyl 2-[4-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]sulfanylphenoxy]-2-methylpropanoate?
The InChIKey is RZZGJPVIGVNYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O6S/c1-7-27-21(25)23(3,4)29-17-9-13-19(14-10-17)31-20-15-11-18(12-16-20)30-24(5,6)22(26)28-8-2/h9-16H,7-8H2,1-6H3.
What are the key properties of ethyl 2-[4-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]sulfanylphenoxy]-2-methylpropanoate?
ethyl 2-[4-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]sulfanylphenoxy]-2-methylpropanoate has a molecular weight of 446.57 g/mol, XLogP of 5.28, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]sulfanylphenoxy]-2-methylpropanoate is sourced from PubChem (CID 3052850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).