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

C30H40O7S — CID 15712393

IUPACethyl 4-[6-acetyl-3-[2-(4-acetyl-3-hydroxy-2-propylphenyl)sulfanylethoxy]-2-propylphenoxy]butanoate
SMILESCCCc1c(SCCOc2ccc(C(C)=O)c(OCCCC(=O)OCC)c2CCC)ccc(C(C)=O)c1O
InChIInChI=1S/C30H40O7S/c1-6-10-24-26(15-13-23(21(5)32)30(24)37-17-9-12-28(33)35-8-3)36-18-19-38-27-16-14-22(20(4)31)29(34)25(27)11-7-2/h13-16,34H,6-12,17-19H2,1-5H3
InChIKeyHSQXDCYCCIHYEE-UHFFFAOYSA-N
MW544.71 g/mol
LogP6.60
Rot. Bonds17

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

ethyl 4-[6-acetyl-3-[2-(4-acetyl-3-hydroxy-2-propylphenyl)sulfanylethoxy]-2-propylphenoxy]butanoate (PubChem CID 15712393) has the molecular formula C30H40O7S and a molecular weight of 544.71 g/mol. Its IUPAC name is ethyl 4-[6-acetyl-3-[2-(4-acetyl-3-hydroxy-2-propylphenyl)sulfanylethoxy]-2-propylphenoxy]butanoate.

Molecular Properties

Compound Nameethyl 4-[6-acetyl-3-[2-(4-acetyl-3-hydroxy-2-propylphenyl)sulfanylethoxy]-2-propylphenoxy]butanoate
PubChem CID15712393
Molecular FormulaC30H40O7S
Molecular Weight544.71 g/mol
Exact Mass544.25
IUPAC Nameethyl 4-[6-acetyl-3-[2-(4-acetyl-3-hydroxy-2-propylphenyl)sulfanylethoxy]-2-propylphenoxy]butanoate
SMILESCCCc1c(SCCOc2ccc(C(C)=O)c(OCCCC(=O)OCC)c2CCC)ccc(C(C)=O)c1O
InChIInChI=1S/C30H40O7S/c1-6-10-24-26(15-13-23(21(5)32)30(24)37-17-9-12-28(33)35-8-3)36-18-19-38-27-16-14-22(20(4)31)29(34)25(27)11-7-2/h13-16,34H,6-12,17-19H2,1-5H3
InChIKeyHSQXDCYCCIHYEE-UHFFFAOYSA-N
XLogP6.60
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.71
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfinyl]-2-propylphenoxy]butanoate
CID 15712407
1-[2-hydroxy-4-[3-[4-(1-hydroxyethyl)-3-methyl-2-propylphenoxy]propylsulfanyl]-3-propylphenyl]ethanone
CID 59434159
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
4-[6-(1-hydroxyethyl)-3-[3-(3-hydroxy-4-methyl-2-propylphenyl)sulfanylpropoxy]-2-propylphenoxy]butanoic acid
CID 126669637
3-[4-[3-(4-acetyl-3-hydroxy-2-propylphenyl)sulfanylpropoxy]phenyl]propanoic acid
CID 70500994
1-[4-(3,3-dihydroxypropoxy)-2-hydroxy-3-propylphenyl]ethanone
CID 70485136
ethyl 4-[[5-[(4-acetyl-3-hydroxy-2-propylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate
CID 14373004
ethyl 4-[[2-[4-(4-acetyl-3-hydroxy-2-propylphenoxy)butyl]-4-oxo-2,3-dihydrochromen-7-yl]oxy]butanoate
CID 57228194

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-acetyl-3-[2-(4-acetyl-3-hydroxy-2-propylphenyl)sulfanylethoxy]-2-propylphenoxy]butanoate?
The IUPAC name of ethyl 4-[6-acetyl-3-[2-(4-acetyl-3-hydroxy-2-propylphenyl)sulfanylethoxy]-2-propylphenoxy]butanoate (CID 15712393) is ethyl 4-[6-acetyl-3-[2-(4-acetyl-3-hydroxy-2-propylphenyl)sulfanylethoxy]-2-propylphenoxy]butanoate.
What is the SMILES notation for ethyl 4-[6-acetyl-3-[2-(4-acetyl-3-hydroxy-2-propylphenyl)sulfanylethoxy]-2-propylphenoxy]butanoate?
The canonical SMILES for ethyl 4-[6-acetyl-3-[2-(4-acetyl-3-hydroxy-2-propylphenyl)sulfanylethoxy]-2-propylphenoxy]butanoate is CCCc1c(SCCOc2ccc(C(C)=O)c(OCCCC(=O)OCC)c2CCC)ccc(C(C)=O)c1O.
What is the InChIKey of ethyl 4-[6-acetyl-3-[2-(4-acetyl-3-hydroxy-2-propylphenyl)sulfanylethoxy]-2-propylphenoxy]butanoate?
The InChIKey is HSQXDCYCCIHYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40O7S/c1-6-10-24-26(15-13-23(21(5)32)30(24)37-17-9-12-28(33)35-8-3)36-18-19-38-27-16-14-22(20(4)31)29(34)25(27)11-7-2/h13-16,34H,6-12,17-19H2,1-5H3.
What are the key properties of ethyl 4-[6-acetyl-3-[2-(4-acetyl-3-hydroxy-2-propylphenyl)sulfanylethoxy]-2-propylphenoxy]butanoate?
ethyl 4-[6-acetyl-3-[2-(4-acetyl-3-hydroxy-2-propylphenyl)sulfanylethoxy]-2-propylphenoxy]butanoate has a molecular weight of 544.71 g/mol, XLogP of 6.60, 17 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-[2-(4-acetyl-3-hydroxy-2-propylphenyl)sulfanylethoxy]-2-propylphenoxy]butanoate is sourced from PubChem (CID 15712393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).