ethyl 2-[4-[3-(4-phenylphenoxy)propoxy]phenyl]sulfanylhexanoate

C29H34O4S — CID 54581686

IUPACethyl 2-[4-[3-(4-phenylphenoxy)propoxy]phenyl]sulfanylhexanoate
SMILESCCCCC(Sc1ccc(OCCCOc2ccc(-c3ccccc3)cc2)cc1)C(=O)OCC
InChIInChI=1S/C29H34O4S/c1-3-5-12-28(29(30)31-4-2)34-27-19-17-26(18-20-27)33-22-9-21-32-25-15-13-24(14-16-25)23-10-7-6-8-11-23/h6-8,10-11,13-20,28H,3-5,9,12,21-22H2,1-2H3
InChIKeyAAMWMZKKZMJUOK-UHFFFAOYSA-N
MW478.65 g/mol
LogP7.42
Rot. Bonds14

About ethyl 2-[4-[3-(4-phenylphenoxy)propoxy]phenyl]sulfanylhexanoate

ethyl 2-[4-[3-(4-phenylphenoxy)propoxy]phenyl]sulfanylhexanoate (PubChem CID 54581686) has the molecular formula C29H34O4S and a molecular weight of 478.65 g/mol. Its IUPAC name is ethyl 2-[4-[3-(4-phenylphenoxy)propoxy]phenyl]sulfanylhexanoate.

Molecular Properties

Compound Nameethyl 2-[4-[3-(4-phenylphenoxy)propoxy]phenyl]sulfanylhexanoate
PubChem CID54581686
Molecular FormulaC29H34O4S
Molecular Weight478.65 g/mol
Exact Mass478.22
IUPAC Nameethyl 2-[4-[3-(4-phenylphenoxy)propoxy]phenyl]sulfanylhexanoate
SMILESCCCCC(Sc1ccc(OCCCOc2ccc(-c3ccccc3)cc2)cc1)C(=O)OCC
InChIInChI=1S/C29H34O4S/c1-3-5-12-28(29(30)31-4-2)34-27-19-17-26(18-20-27)33-22-9-21-32-25-15-13-24(14-16-25)23-10-7-6-8-11-23/h6-8,10-11,13-20,28H,3-5,9,12,21-22H2,1-2H3
InChIKeyAAMWMZKKZMJUOK-UHFFFAOYSA-N
XLogP7.42
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.65
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[3-(4-phenylphenoxy)propoxy]phenyl]sulfanylhexanoate?
The IUPAC name of ethyl 2-[4-[3-(4-phenylphenoxy)propoxy]phenyl]sulfanylhexanoate (CID 54581686) is ethyl 2-[4-[3-(4-phenylphenoxy)propoxy]phenyl]sulfanylhexanoate.
What is the SMILES notation for ethyl 2-[4-[3-(4-phenylphenoxy)propoxy]phenyl]sulfanylhexanoate?
The canonical SMILES for ethyl 2-[4-[3-(4-phenylphenoxy)propoxy]phenyl]sulfanylhexanoate is CCCCC(Sc1ccc(OCCCOc2ccc(-c3ccccc3)cc2)cc1)C(=O)OCC.
What is the InChIKey of ethyl 2-[4-[3-(4-phenylphenoxy)propoxy]phenyl]sulfanylhexanoate?
The InChIKey is AAMWMZKKZMJUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34O4S/c1-3-5-12-28(29(30)31-4-2)34-27-19-17-26(18-20-27)33-22-9-21-32-25-15-13-24(14-16-25)23-10-7-6-8-11-23/h6-8,10-11,13-20,28H,3-5,9,12,21-22H2,1-2H3.
What are the key properties of ethyl 2-[4-[3-(4-phenylphenoxy)propoxy]phenyl]sulfanylhexanoate?
ethyl 2-[4-[3-(4-phenylphenoxy)propoxy]phenyl]sulfanylhexanoate has a molecular weight of 478.65 g/mol, XLogP of 7.42, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[3-(4-phenylphenoxy)propoxy]phenyl]sulfanylhexanoate is sourced from PubChem (CID 54581686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).