ethyl 4-[6-acetyl-3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfinyl]-2-propylphenoxy]butanoate

C31H42O8S — CID 15712407

IUPACethyl 4-[6-acetyl-3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfinyl]-2-propylphenoxy]butanoate
SMILESCCCc1c(OCCCS(=O)c2ccc(C(C)=O)c(OCCCC(=O)OCC)c2CCC)ccc(C(C)=O)c1O
InChIInChI=1S/C31H42O8S/c1-6-11-25-27(16-14-23(21(4)32)30(25)35)38-19-10-20-40(36)28-17-15-24(22(5)33)31(26(28)12-7-2)39-18-9-13-29(34)37-8-3/h14-17,35H,6-13,18-20H2,1-5H3
InChIKeyWIOSSTUSMBRDII-UHFFFAOYSA-N
MW574.74 g/mol
LogP6.00
Rot. Bonds18

About ethyl 4-[6-acetyl-3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfinyl]-2-propylphenoxy]butanoate

ethyl 4-[6-acetyl-3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfinyl]-2-propylphenoxy]butanoate (PubChem CID 15712407) has the molecular formula C31H42O8S and a molecular weight of 574.74 g/mol. Its IUPAC name is ethyl 4-[6-acetyl-3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfinyl]-2-propylphenoxy]butanoate.

Molecular Properties

Compound Nameethyl 4-[6-acetyl-3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfinyl]-2-propylphenoxy]butanoate
PubChem CID15712407
Molecular FormulaC31H42O8S
Molecular Weight574.74 g/mol
Exact Mass574.26
IUPAC Nameethyl 4-[6-acetyl-3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfinyl]-2-propylphenoxy]butanoate
SMILESCCCc1c(OCCCS(=O)c2ccc(C(C)=O)c(OCCCC(=O)OCC)c2CCC)ccc(C(C)=O)c1O
InChIInChI=1S/C31H42O8S/c1-6-11-25-27(16-14-23(21(4)32)30(25)35)38-19-10-20-40(36)28-17-15-24(22(5)33)31(26(28)12-7-2)39-18-9-13-29(34)37-8-3/h14-17,35H,6-13,18-20H2,1-5H3
InChIKeyWIOSSTUSMBRDII-UHFFFAOYSA-N
XLogP6.00
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.74
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl 4-[6-acetyl-3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfinyl]-2-propylphenoxy]butanoate with MolForge

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Related Compounds

ethyl 4-[6-acetyl-3-[2-(4-acetyl-3-hydroxy-2-propylphenoxy)ethoxy]-2-propylphenoxy]butanoate
CID 19830310
ethyl 4-[6-acetyl-3-(3-bromopropoxy)-2-propylphenoxy]butanoate
CID 139635880
ethyl 4-[6-acetyl-3-[2-(4-acetyl-3-hydroxy-2-propylphenyl)sulfanylethoxy]-2-propylphenoxy]butanoate
CID 15712393
3-[4-acetyl-3-[3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]propoxy]-2-propylphenoxy]propanoic acid
CID 21286991
ethyl 2-[4-acetyl-3-(5-bromopentoxy)-2-propylphenoxy]acetate
CID 14330003
4-[4-acetyl-3-(3-bromopropoxy)-2-propylphenoxy]butanoic acid
CID 21286995
ethyl 4-[[2-[4-(4-acetyl-3-hydroxy-2-propylphenoxy)butyl]-4-oxo-2,3-dihydrochromen-7-yl]oxy]butanoate
CID 57228194
1-[4-(3,3-dihydroxypropoxy)-2-hydroxy-3-propylphenyl]ethanone
CID 70485136
1-(2-hydroxy-4-pentoxy-3-propylphenyl)ethanone thiocyanate
CID 21294042
4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3-fluorophenyl]-4-oxobutanoic acid
CID 19884711
1-[2-hydroxy-4-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-3-propylphenyl]ethanone
CID 94036703
methyl 2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]acetate
CID 10620999

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-acetyl-3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfinyl]-2-propylphenoxy]butanoate?
The IUPAC name of ethyl 4-[6-acetyl-3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfinyl]-2-propylphenoxy]butanoate (CID 15712407) is ethyl 4-[6-acetyl-3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfinyl]-2-propylphenoxy]butanoate.
What is the SMILES notation for ethyl 4-[6-acetyl-3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfinyl]-2-propylphenoxy]butanoate?
The canonical SMILES for ethyl 4-[6-acetyl-3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfinyl]-2-propylphenoxy]butanoate is CCCc1c(OCCCS(=O)c2ccc(C(C)=O)c(OCCCC(=O)OCC)c2CCC)ccc(C(C)=O)c1O.
What is the InChIKey of ethyl 4-[6-acetyl-3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfinyl]-2-propylphenoxy]butanoate?
The InChIKey is WIOSSTUSMBRDII-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42O8S/c1-6-11-25-27(16-14-23(21(4)32)30(25)35)38-19-10-20-40(36)28-17-15-24(22(5)33)31(26(28)12-7-2)39-18-9-13-29(34)37-8-3/h14-17,35H,6-13,18-20H2,1-5H3.
What are the key properties of ethyl 4-[6-acetyl-3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfinyl]-2-propylphenoxy]butanoate?
ethyl 4-[6-acetyl-3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfinyl]-2-propylphenoxy]butanoate has a molecular weight of 574.74 g/mol, XLogP of 6.00, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-acetyl-3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfinyl]-2-propylphenoxy]butanoate is sourced from PubChem (CID 15712407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).