[6-[[2-(4-ethyl-3-pyridinyl)-1-benzofuran-6-yl]oxy]-5-hydroxyhexyl] 2-tert-butyl-2,4,4-trimethylpentanoate

C33H47NO5 — CID 155238625

IUPAC[6-[[2-(4-ethyl-3-pyridinyl)-1-benzofuran-6-yl]oxy]-5-hydroxyhexyl] 2-tert-butyl-2,4,4-trimethylpentanoate
SMILESCCc1ccncc1-c1cc2ccc(OCC(O)CCCCOC(=O)C(C)(CC(C)(C)C)C(C)(C)C)cc2o1
InChIInChI=1S/C33H47NO5/c1-9-23-15-16-34-20-27(23)29-18-24-13-14-26(19-28(24)39-29)38-21-25(35)12-10-11-17-37-30(36)33(8,32(5,6)7)22-31(2,3)4/h13-16,18-20,25,35H,9-12,17,21-22H2,1-8H3
InChIKeyPUQMJTZKGZAENE-UHFFFAOYSA-N
MW537.74 g/mol
LogP8.00
Rot. Bonds12

About [6-[[2-(4-ethyl-3-pyridinyl)-1-benzofuran-6-yl]oxy]-5-hydroxyhexyl] 2-tert-butyl-2,4,4-trimethylpentanoate

[6-[[2-(4-ethyl-3-pyridinyl)-1-benzofuran-6-yl]oxy]-5-hydroxyhexyl] 2-tert-butyl-2,4,4-trimethylpentanoate (PubChem CID 155238625) has the molecular formula C33H47NO5 and a molecular weight of 537.74 g/mol. Its IUPAC name is [6-[[2-(4-ethyl-3-pyridinyl)-1-benzofuran-6-yl]oxy]-5-hydroxyhexyl] 2-tert-butyl-2,4,4-trimethylpentanoate.

Molecular Properties

Compound Name[6-[[2-(4-ethyl-3-pyridinyl)-1-benzofuran-6-yl]oxy]-5-hydroxyhexyl] 2-tert-butyl-2,4,4-trimethylpentanoate
PubChem CID155238625
Molecular FormulaC33H47NO5
Molecular Weight537.74 g/mol
Exact Mass537.35
IUPAC Name[6-[[2-(4-ethyl-3-pyridinyl)-1-benzofuran-6-yl]oxy]-5-hydroxyhexyl] 2-tert-butyl-2,4,4-trimethylpentanoate
SMILESCCc1ccncc1-c1cc2ccc(OCC(O)CCCCOC(=O)C(C)(CC(C)(C)C)C(C)(C)C)cc2o1
InChIInChI=1S/C33H47NO5/c1-9-23-15-16-34-20-27(23)29-18-24-13-14-26(19-28(24)39-29)38-21-25(35)12-10-11-17-37-30(36)33(8,32(5,6)7)22-31(2,3)4/h13-16,18-20,25,35H,9-12,17,21-22H2,1-8H3
InChIKeyPUQMJTZKGZAENE-UHFFFAOYSA-N
XLogP8.00
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.74
LogP ≤ 58.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[5-[[2-(4-ethyl-3-pyridinyl)-1-benzofuran-6-yl]oxymethyl]-6-hydroxyhexyl] 2-(2-aminopropan-2-yl)-4,4-dimethylpentanoate
CID 155238787
[4,5-dihydroxy-8-[4-(6-pentyl-1-benzofuran-2-yl)phenoxy]octyl] 2-tert-butyl-2,4,4-trimethylpentanoate
CID 155238643
[6-[1,3-bis[[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy]propan-2-yloxy]-5-hydroxyhexyl] 2-methylprop-2-enoate
CID 146412134
[6-[1,7-bis[[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy]heptan-4-yloxy]-5-hydroxyhexyl] prop-2-enoate
CID 153454812
[2-hydroxy-6-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]hexyl] 2-methylpropanoate
CID 155238658
[3,3,3-trifluoro-2-[(2-oxo-3-phenylchromen-7-yl)oxymethyl]propyl] 2-tert-butyl-2,4,4-trimethylpentanoate
CID 155262685
[4-hydroxy-8-[[2-[5-(3-hydroxypropyl)-3-(trifluoromethoxy)thiophen-2-yl]-1-benzofuran-6-yl]oxy]-5-nitrosooctyl] 2-tert-butyl-2,4,4-trimethylpentanoate
CID 155238667
[4,5-dihydroxy-8-[(2-phenyl-1-benzofuran-6-yl)oxy]octyl] 2,2-dimethylbutanoate
CID 154601562
[5-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy-2,2,3,3,4,4-hexafluoropentyl] 2-tert-butyl-2,4-dimethylpentanoate
CID 155262467
[5-hydroxy-2-(hydroxymethyl)-6-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxy]hexyl] 4-iodo-2-(2-iodopropan-2-yl)-2,4-dimethylpentanoate
CID 155238634
[8-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-4,5-dihydroxyoctyl] 4,4-dimethyl-2-propan-2-ylpentanoate
CID 155238766
[4,4,4-trifluoro-2-[(2-pyridin-3-yl-1-benzofuran-6-yl)oxymethyl]butyl] 3,5-diamino-2,2,5-trimethylhexanoate
CID 147354750

Frequently Asked Questions

What is the IUPAC name of [6-[[2-(4-ethyl-3-pyridinyl)-1-benzofuran-6-yl]oxy]-5-hydroxyhexyl] 2-tert-butyl-2,4,4-trimethylpentanoate?
The IUPAC name of [6-[[2-(4-ethyl-3-pyridinyl)-1-benzofuran-6-yl]oxy]-5-hydroxyhexyl] 2-tert-butyl-2,4,4-trimethylpentanoate (CID 155238625) is [6-[[2-(4-ethyl-3-pyridinyl)-1-benzofuran-6-yl]oxy]-5-hydroxyhexyl] 2-tert-butyl-2,4,4-trimethylpentanoate.
What is the SMILES notation for [6-[[2-(4-ethyl-3-pyridinyl)-1-benzofuran-6-yl]oxy]-5-hydroxyhexyl] 2-tert-butyl-2,4,4-trimethylpentanoate?
The canonical SMILES for [6-[[2-(4-ethyl-3-pyridinyl)-1-benzofuran-6-yl]oxy]-5-hydroxyhexyl] 2-tert-butyl-2,4,4-trimethylpentanoate is CCc1ccncc1-c1cc2ccc(OCC(O)CCCCOC(=O)C(C)(CC(C)(C)C)C(C)(C)C)cc2o1.
What is the InChIKey of [6-[[2-(4-ethyl-3-pyridinyl)-1-benzofuran-6-yl]oxy]-5-hydroxyhexyl] 2-tert-butyl-2,4,4-trimethylpentanoate?
The InChIKey is PUQMJTZKGZAENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47NO5/c1-9-23-15-16-34-20-27(23)29-18-24-13-14-26(19-28(24)39-29)38-21-25(35)12-10-11-17-37-30(36)33(8,32(5,6)7)22-31(2,3)4/h13-16,18-20,25,35H,9-12,17,21-22H2,1-8H3.
What are the key properties of [6-[[2-(4-ethyl-3-pyridinyl)-1-benzofuran-6-yl]oxy]-5-hydroxyhexyl] 2-tert-butyl-2,4,4-trimethylpentanoate?
[6-[[2-(4-ethyl-3-pyridinyl)-1-benzofuran-6-yl]oxy]-5-hydroxyhexyl] 2-tert-butyl-2,4,4-trimethylpentanoate has a molecular weight of 537.74 g/mol, XLogP of 8.00, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[2-(4-ethyl-3-pyridinyl)-1-benzofuran-6-yl]oxy]-5-hydroxyhexyl] 2-tert-butyl-2,4,4-trimethylpentanoate is sourced from PubChem (CID 155238625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).