ethyl 3-[2-[6-(3-phenylmethoxy-5-thiophen-3-ylphenoxy)hexyl]phenyl]propanoate

C34H38O4S — CID 141274567

IUPACethyl 3-[2-[6-(3-phenylmethoxy-5-thiophen-3-ylphenoxy)hexyl]phenyl]propanoate
SMILESCCOC(=O)CCc1ccccc1CCCCCCOc1cc(OCc2ccccc2)cc(-c2ccsc2)c1
InChIInChI=1S/C34H38O4S/c1-2-36-34(35)18-17-29-16-10-9-15-28(29)14-8-3-4-11-20-37-32-22-31(30-19-21-39-26-30)23-33(24-32)38-25-27-12-6-5-7-13-27/h5-7,9-10,12-13,15-16,19,21-24,26H,2-4,8,11,14,17-18,20,25H2,1H3
InChIKeyHHXLAPSIAKLBOC-UHFFFAOYSA-N
MW542.74 g/mol
LogP8.67
Rot. Bonds16

About ethyl 3-[2-[6-(3-phenylmethoxy-5-thiophen-3-ylphenoxy)hexyl]phenyl]propanoate

ethyl 3-[2-[6-(3-phenylmethoxy-5-thiophen-3-ylphenoxy)hexyl]phenyl]propanoate (PubChem CID 141274567) has the molecular formula C34H38O4S and a molecular weight of 542.74 g/mol. Its IUPAC name is ethyl 3-[2-[6-(3-phenylmethoxy-5-thiophen-3-ylphenoxy)hexyl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-[6-(3-phenylmethoxy-5-thiophen-3-ylphenoxy)hexyl]phenyl]propanoate
PubChem CID141274567
Molecular FormulaC34H38O4S
Molecular Weight542.74 g/mol
Exact Mass542.25
IUPAC Nameethyl 3-[2-[6-(3-phenylmethoxy-5-thiophen-3-ylphenoxy)hexyl]phenyl]propanoate
SMILESCCOC(=O)CCc1ccccc1CCCCCCOc1cc(OCc2ccccc2)cc(-c2ccsc2)c1
InChIInChI=1S/C34H38O4S/c1-2-36-34(35)18-17-29-16-10-9-15-28(29)14-8-3-4-11-20-37-32-22-31(30-19-21-39-26-30)23-33(24-32)38-25-27-12-6-5-7-13-27/h5-7,9-10,12-13,15-16,19,21-24,26H,2-4,8,11,14,17-18,20,25H2,1H3
InChIKeyHHXLAPSIAKLBOC-UHFFFAOYSA-N
XLogP8.67
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.74
LogP ≤ 58.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 3-[2-[6-(3-phenylmethoxy-5-thiophen-3-ylphenoxy)hexyl]phenyl]propanoate with MolForge

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Related Compounds

4-[2-(2-carboxyethyl)-3-[6-(3-phenylmethoxy-5-thiophen-3-ylphenoxy)hexyl]phenoxy]butanoic acid
CID 46928987
ethyl 11-(4-phenylmethoxyphenoxy)undecanoate
CID 21259961
4-[2-(2-carboxyethyl)-3-[6-(3-phenyl-5-phenylmethoxyphenoxy)hexyl]phenoxy]butanoic acid
CID 46928984
3-[2-[6-[3-(3,5-difluorophenyl)-5-(methoxymethyl)phenoxy]hexyl]phenyl]propanoic acid
CID 141274588
ethyl 4-[4-(phenylmethoxymethyl)phenoxy]butanoate
CID 22340613
ethyl 3-[2-chloro-4-(3-phenylmethoxyanilino)phenyl]propanoate
CID 143046126
ethyl 3-(5-phenylmethoxy-1H-indol-2-yl)propanoate
CID 67870554
ethyl 3-[2-[(3-hydroxyphenyl)methyl]phenyl]propanoate
CID 59684927
ethyl 4-[3-[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethoxyphenoxy]hexyl]-2-(3-ethoxy-3-oxopropyl)phenoxy]butanoate
CID 59496813
benzyl 3-[6-[2,3-bis(phenylmethoxy)phenyl]hexoxy]-5-octadecoxybenzoate
CID 15233477
ethyl 2-[3-phenylmethoxy-5-[4-(trifluoromethyl)phenyl]phenyl]acetate
CID 24771790
tert-butyl 3-[6-[3-(4-ethoxy-4-oxobutoxy)-2-(3-ethoxy-3-oxopropyl)phenyl]hexoxy]-5-(4-methylthiophen-3-yl)benzoate
CID 67338934

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[6-(3-phenylmethoxy-5-thiophen-3-ylphenoxy)hexyl]phenyl]propanoate?
The IUPAC name of ethyl 3-[2-[6-(3-phenylmethoxy-5-thiophen-3-ylphenoxy)hexyl]phenyl]propanoate (CID 141274567) is ethyl 3-[2-[6-(3-phenylmethoxy-5-thiophen-3-ylphenoxy)hexyl]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[2-[6-(3-phenylmethoxy-5-thiophen-3-ylphenoxy)hexyl]phenyl]propanoate?
The canonical SMILES for ethyl 3-[2-[6-(3-phenylmethoxy-5-thiophen-3-ylphenoxy)hexyl]phenyl]propanoate is CCOC(=O)CCc1ccccc1CCCCCCOc1cc(OCc2ccccc2)cc(-c2ccsc2)c1.
What is the InChIKey of ethyl 3-[2-[6-(3-phenylmethoxy-5-thiophen-3-ylphenoxy)hexyl]phenyl]propanoate?
The InChIKey is HHXLAPSIAKLBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38O4S/c1-2-36-34(35)18-17-29-16-10-9-15-28(29)14-8-3-4-11-20-37-32-22-31(30-19-21-39-26-30)23-33(24-32)38-25-27-12-6-5-7-13-27/h5-7,9-10,12-13,15-16,19,21-24,26H,2-4,8,11,14,17-18,20,25H2,1H3.
What are the key properties of ethyl 3-[2-[6-(3-phenylmethoxy-5-thiophen-3-ylphenoxy)hexyl]phenyl]propanoate?
ethyl 3-[2-[6-(3-phenylmethoxy-5-thiophen-3-ylphenoxy)hexyl]phenyl]propanoate has a molecular weight of 542.74 g/mol, XLogP of 8.67, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[6-(3-phenylmethoxy-5-thiophen-3-ylphenoxy)hexyl]phenyl]propanoate is sourced from PubChem (CID 141274567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).