ethyl 2-[4-[4-(1-ethoxy-1-oxooctan-2-yl)oxyphenyl]sulfanylphenoxy]octanoate

C32H46O6S — CID 3047426

IUPACethyl 2-[4-[4-(1-ethoxy-1-oxooctan-2-yl)oxyphenyl]sulfanylphenoxy]octanoate
SMILESCCCCCCC(Oc1ccc(Sc2ccc(OC(CCCCCC)C(=O)OCC)cc2)cc1)C(=O)OCC
InChIInChI=1S/C32H46O6S/c1-5-9-11-13-15-29(31(33)35-7-3)37-25-17-21-27(22-18-25)39-28-23-19-26(20-24-28)38-30(32(34)36-8-4)16-14-12-10-6-2/h17-24,29-30H,5-16H2,1-4H3
InChIKeyIKCCSLPIKIXUKF-UHFFFAOYSA-N
MW558.78 g/mol
LogP8.40
Rot. Bonds20

About ethyl 2-[4-[4-(1-ethoxy-1-oxooctan-2-yl)oxyphenyl]sulfanylphenoxy]octanoate

ethyl 2-[4-[4-(1-ethoxy-1-oxooctan-2-yl)oxyphenyl]sulfanylphenoxy]octanoate (PubChem CID 3047426) has the molecular formula C32H46O6S and a molecular weight of 558.78 g/mol. Its IUPAC name is ethyl 2-[4-[4-(1-ethoxy-1-oxooctan-2-yl)oxyphenyl]sulfanylphenoxy]octanoate.

Molecular Properties

Compound Nameethyl 2-[4-[4-(1-ethoxy-1-oxooctan-2-yl)oxyphenyl]sulfanylphenoxy]octanoate
PubChem CID3047426
Molecular FormulaC32H46O6S
Molecular Weight558.78 g/mol
Exact Mass558.30
IUPAC Nameethyl 2-[4-[4-(1-ethoxy-1-oxooctan-2-yl)oxyphenyl]sulfanylphenoxy]octanoate
SMILESCCCCCCC(Oc1ccc(Sc2ccc(OC(CCCCCC)C(=O)OCC)cc2)cc1)C(=O)OCC
InChIInChI=1S/C32H46O6S/c1-5-9-11-13-15-29(31(33)35-7-3)37-25-17-21-27(22-18-25)39-28-23-19-26(20-24-28)38-30(32(34)36-8-4)16-14-12-10-6-2/h17-24,29-30H,5-16H2,1-4H3
InChIKeyIKCCSLPIKIXUKF-UHFFFAOYSA-N
XLogP8.40
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.78
LogP ≤ 58.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[4-[4-(1-ethoxy-1-oxooctan-2-yl)oxyphenyl]sulfanylphenoxy]octanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[4-(1-ethoxy-1-oxooctan-2-yl)oxyphenyl]sulfanylphenoxy]octanoate?
The IUPAC name of ethyl 2-[4-[4-(1-ethoxy-1-oxooctan-2-yl)oxyphenyl]sulfanylphenoxy]octanoate (CID 3047426) is ethyl 2-[4-[4-(1-ethoxy-1-oxooctan-2-yl)oxyphenyl]sulfanylphenoxy]octanoate.
What is the SMILES notation for ethyl 2-[4-[4-(1-ethoxy-1-oxooctan-2-yl)oxyphenyl]sulfanylphenoxy]octanoate?
The canonical SMILES for ethyl 2-[4-[4-(1-ethoxy-1-oxooctan-2-yl)oxyphenyl]sulfanylphenoxy]octanoate is CCCCCCC(Oc1ccc(Sc2ccc(OC(CCCCCC)C(=O)OCC)cc2)cc1)C(=O)OCC.
What is the InChIKey of ethyl 2-[4-[4-(1-ethoxy-1-oxooctan-2-yl)oxyphenyl]sulfanylphenoxy]octanoate?
The InChIKey is IKCCSLPIKIXUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46O6S/c1-5-9-11-13-15-29(31(33)35-7-3)37-25-17-21-27(22-18-25)39-28-23-19-26(20-24-28)38-30(32(34)36-8-4)16-14-12-10-6-2/h17-24,29-30H,5-16H2,1-4H3.
What are the key properties of ethyl 2-[4-[4-(1-ethoxy-1-oxooctan-2-yl)oxyphenyl]sulfanylphenoxy]octanoate?
ethyl 2-[4-[4-(1-ethoxy-1-oxooctan-2-yl)oxyphenyl]sulfanylphenoxy]octanoate has a molecular weight of 558.78 g/mol, XLogP of 8.40, 20 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-1-oxooctan-2-yl)oxyphenyl]sulfanylphenoxy]octanoate is sourced from PubChem (CID 3047426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).