tert-butyl 3-[6-[3-(4-ethoxy-4-oxobutoxy)-2-(3-ethoxy-3-oxopropyl)phenyl]hexoxy]-5-(4-methylthiophen-3-yl)benzoate

C39H52O8S — CID 67338934

IUPACtert-butyl 3-[6-[3-(4-ethoxy-4-oxobutoxy)-2-(3-ethoxy-3-oxopropyl)phenyl]hexoxy]-5-(4-methylthiophen-3-yl)benzoate
SMILESCCOC(=O)CCCOc1cccc(CCCCCCOc2cc(C(=O)OC(C)(C)C)cc(-c3cscc3C)c2)c1CCC(=O)OCC
InChIInChI=1S/C39H52O8S/c1-7-43-36(40)18-14-22-46-35-17-13-16-29(33(35)19-20-37(41)44-8-2)15-11-9-10-12-21-45-32-24-30(34-27-48-26-28(34)3)23-31(25-32)38(42)47-39(4,5)6/h13,16-17,23-27H,7-12,14-15,18-22H2,1-6H3
InChIKeyIPXSQHRLKBMTJF-UHFFFAOYSA-N
MW680.90 g/mol
LogP9.08
Rot. Bonds20

About tert-butyl 3-[6-[3-(4-ethoxy-4-oxobutoxy)-2-(3-ethoxy-3-oxopropyl)phenyl]hexoxy]-5-(4-methylthiophen-3-yl)benzoate

tert-butyl 3-[6-[3-(4-ethoxy-4-oxobutoxy)-2-(3-ethoxy-3-oxopropyl)phenyl]hexoxy]-5-(4-methylthiophen-3-yl)benzoate (PubChem CID 67338934) has the molecular formula C39H52O8S and a molecular weight of 680.90 g/mol. Its IUPAC name is tert-butyl 3-[6-[3-(4-ethoxy-4-oxobutoxy)-2-(3-ethoxy-3-oxopropyl)phenyl]hexoxy]-5-(4-methylthiophen-3-yl)benzoate.

Molecular Properties

Compound Nametert-butyl 3-[6-[3-(4-ethoxy-4-oxobutoxy)-2-(3-ethoxy-3-oxopropyl)phenyl]hexoxy]-5-(4-methylthiophen-3-yl)benzoate
PubChem CID67338934
Molecular FormulaC39H52O8S
Molecular Weight680.90 g/mol
Exact Mass680.34
IUPAC Nametert-butyl 3-[6-[3-(4-ethoxy-4-oxobutoxy)-2-(3-ethoxy-3-oxopropyl)phenyl]hexoxy]-5-(4-methylthiophen-3-yl)benzoate
SMILESCCOC(=O)CCCOc1cccc(CCCCCCOc2cc(C(=O)OC(C)(C)C)cc(-c3cscc3C)c2)c1CCC(=O)OCC
InChIInChI=1S/C39H52O8S/c1-7-43-36(40)18-14-22-46-35-17-13-16-29(33(35)19-20-37(41)44-8-2)15-11-9-10-12-21-45-32-24-30(34-27-48-26-28(34)3)23-31(25-32)38(42)47-39(4,5)6/h13,16-17,23-27H,7-12,14-15,18-22H2,1-6H3
InChIKeyIPXSQHRLKBMTJF-UHFFFAOYSA-N
XLogP9.08
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.90
LogP ≤ 59.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-bromo-5-[[3-(4-ethoxy-4-oxobutoxy)-2-(3-ethoxy-3-oxopropyl)phenyl]methoxy]benzoate
CID 140540570
ethyl 4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-propanoylphenoxy]hexyl]-2-(3-ethoxy-3-oxopropyl)phenoxy]butanoate
CID 59496805
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
ethane;ethyl 4-[2-(3-ethoxy-3-oxopropyl)-3-[6-(N,3,5-trimethylanilino)hexyl]phenoxy]butanoate
CID 143766066
ditert-butyl 4,6-bis(4-ethoxy-4-oxobutoxy)benzene-1,3-dicarboxylate
CID 11512186
ethyl 4-[2-(3-ethoxy-3-oxopropyl)-3-(6-oxohexyl)phenoxy]butanoate;methanol;methyl 4-[3-hept-6-ynyl-2-(3-methoxy-3-oxopropyl)phenoxy]butanoate
CID 157379794
4-[2-(2-carboxyethyl)-3-[6-(3-phenyl-5-phenylmethoxyphenoxy)hexyl]phenoxy]butanoic acid
CID 46928984
4-[3-[6-[3-acetyl-5-(2,2-difluoro-1,3-benzodioxol-5-yl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid
CID 46929167
ethyl 3-[2-[6-(3-phenylmethoxy-5-thiophen-3-ylphenoxy)hexyl]phenyl]propanoate
CID 141274567
4-[2-(2-carboxyethyl)-3-[6-(3-phenylmethoxy-5-thiophen-3-ylphenoxy)hexyl]phenoxy]butanoic acid
CID 46928987
4-[2-(2-carboxyethyl)-3-[6-(3,5-dimethylphenoxy)hexyl]phenoxy]butanoic acid;ethyl 4-[3-(6-bromohexyl)-2-(3-ethoxy-3-oxopropyl)phenoxy]butanoate;ethyl 4-[2-(3-ethoxy-3-oxopropyl)-3-[6-(3-iodo-5-methylphenoxy)hexyl]phenoxy]butanoate;1-iodo-3-methoxy-5-methylbenzene;1-iodo-3-methoxy-5-nitrobenzene;3-iodo-5-methylphenol;1-methoxy-3,5-dinitrobenzene;3-methoxy-5-methylaniline;1-methoxy-3-methyl-5-nitrobenzene;3-methoxy-5-nitroaniline;methylboronic acid
CID 158334032
4-[3-[6-[3-(benzylcarbamoyl)-5-(2-chlorophenyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid
CID 67339064

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-[3-(4-ethoxy-4-oxobutoxy)-2-(3-ethoxy-3-oxopropyl)phenyl]hexoxy]-5-(4-methylthiophen-3-yl)benzoate?
The IUPAC name of tert-butyl 3-[6-[3-(4-ethoxy-4-oxobutoxy)-2-(3-ethoxy-3-oxopropyl)phenyl]hexoxy]-5-(4-methylthiophen-3-yl)benzoate (CID 67338934) is tert-butyl 3-[6-[3-(4-ethoxy-4-oxobutoxy)-2-(3-ethoxy-3-oxopropyl)phenyl]hexoxy]-5-(4-methylthiophen-3-yl)benzoate.
What is the SMILES notation for tert-butyl 3-[6-[3-(4-ethoxy-4-oxobutoxy)-2-(3-ethoxy-3-oxopropyl)phenyl]hexoxy]-5-(4-methylthiophen-3-yl)benzoate?
The canonical SMILES for tert-butyl 3-[6-[3-(4-ethoxy-4-oxobutoxy)-2-(3-ethoxy-3-oxopropyl)phenyl]hexoxy]-5-(4-methylthiophen-3-yl)benzoate is CCOC(=O)CCCOc1cccc(CCCCCCOc2cc(C(=O)OC(C)(C)C)cc(-c3cscc3C)c2)c1CCC(=O)OCC.
What is the InChIKey of tert-butyl 3-[6-[3-(4-ethoxy-4-oxobutoxy)-2-(3-ethoxy-3-oxopropyl)phenyl]hexoxy]-5-(4-methylthiophen-3-yl)benzoate?
The InChIKey is IPXSQHRLKBMTJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H52O8S/c1-7-43-36(40)18-14-22-46-35-17-13-16-29(33(35)19-20-37(41)44-8-2)15-11-9-10-12-21-45-32-24-30(34-27-48-26-28(34)3)23-31(25-32)38(42)47-39(4,5)6/h13,16-17,23-27H,7-12,14-15,18-22H2,1-6H3.
What are the key properties of tert-butyl 3-[6-[3-(4-ethoxy-4-oxobutoxy)-2-(3-ethoxy-3-oxopropyl)phenyl]hexoxy]-5-(4-methylthiophen-3-yl)benzoate?
tert-butyl 3-[6-[3-(4-ethoxy-4-oxobutoxy)-2-(3-ethoxy-3-oxopropyl)phenyl]hexoxy]-5-(4-methylthiophen-3-yl)benzoate has a molecular weight of 680.90 g/mol, XLogP of 9.08, 20 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[6-[3-(4-ethoxy-4-oxobutoxy)-2-(3-ethoxy-3-oxopropyl)phenyl]hexoxy]-5-(4-methylthiophen-3-yl)benzoate is sourced from PubChem (CID 67338934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).