methyl 4-[2-(3-methoxy-3-oxopropyl)-3-[6-[(4-phenyl-6-thiophen-2-yl-2-pyridinyl)oxy]hexyl]phenoxy]butanoate

C36H41NO6S — CID 54343688

IUPACmethyl 4-[2-(3-methoxy-3-oxopropyl)-3-[6-[(4-phenyl-6-thiophen-2-yl-2-pyridinyl)oxy]hexyl]phenoxy]butanoate
SMILESCOC(=O)CCCOc1cccc(CCCCCCOc2cc(-c3ccccc3)cc(-c3cccs3)n2)c1CCC(=O)OC
InChIInChI=1S/C36H41NO6S/c1-40-35(38)19-11-23-42-32-17-10-16-28(30(32)20-21-36(39)41-2)15-6-3-4-9-22-43-34-26-29(27-13-7-5-8-14-27)25-31(37-34)33-18-12-24-44-33/h5,7-8,10,12-14,16-18,24-26H,3-4,6,9,11,15,19-23H2,1-2H3
InChIKeyUATQIFTWHQQTMM-UHFFFAOYSA-N
MW615.79 g/mol
LogP8.10
Rot. Bonds18

About methyl 4-[2-(3-methoxy-3-oxopropyl)-3-[6-[(4-phenyl-6-thiophen-2-yl-2-pyridinyl)oxy]hexyl]phenoxy]butanoate

methyl 4-[2-(3-methoxy-3-oxopropyl)-3-[6-[(4-phenyl-6-thiophen-2-yl-2-pyridinyl)oxy]hexyl]phenoxy]butanoate (PubChem CID 54343688) has the molecular formula C36H41NO6S and a molecular weight of 615.79 g/mol. Its IUPAC name is methyl 4-[2-(3-methoxy-3-oxopropyl)-3-[6-[(4-phenyl-6-thiophen-2-yl-2-pyridinyl)oxy]hexyl]phenoxy]butanoate.

Molecular Properties

Compound Namemethyl 4-[2-(3-methoxy-3-oxopropyl)-3-[6-[(4-phenyl-6-thiophen-2-yl-2-pyridinyl)oxy]hexyl]phenoxy]butanoate
PubChem CID54343688
Molecular FormulaC36H41NO6S
Molecular Weight615.79 g/mol
Exact Mass615.27
IUPAC Namemethyl 4-[2-(3-methoxy-3-oxopropyl)-3-[6-[(4-phenyl-6-thiophen-2-yl-2-pyridinyl)oxy]hexyl]phenoxy]butanoate
SMILESCOC(=O)CCCOc1cccc(CCCCCCOc2cc(-c3ccccc3)cc(-c3cccs3)n2)c1CCC(=O)OC
InChIInChI=1S/C36H41NO6S/c1-40-35(38)19-11-23-42-32-17-10-16-28(30(32)20-21-36(39)41-2)15-6-3-4-9-22-43-34-26-29(27-13-7-5-8-14-27)25-31(37-34)33-18-12-24-44-33/h5,7-8,10,12-14,16-18,24-26H,3-4,6,9,11,15,19-23H2,1-2H3
InChIKeyUATQIFTWHQQTMM-UHFFFAOYSA-N
XLogP8.10
TPSA83.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.79
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 methyl 4-[2-(3-methoxy-3-oxopropyl)-3-[6-[(4-phenyl-6-thiophen-2-yl-2-pyridinyl)oxy]hexyl]phenoxy]butanoate?
The IUPAC name of methyl 4-[2-(3-methoxy-3-oxopropyl)-3-[6-[(4-phenyl-6-thiophen-2-yl-2-pyridinyl)oxy]hexyl]phenoxy]butanoate (CID 54343688) is methyl 4-[2-(3-methoxy-3-oxopropyl)-3-[6-[(4-phenyl-6-thiophen-2-yl-2-pyridinyl)oxy]hexyl]phenoxy]butanoate.
What is the SMILES notation for methyl 4-[2-(3-methoxy-3-oxopropyl)-3-[6-[(4-phenyl-6-thiophen-2-yl-2-pyridinyl)oxy]hexyl]phenoxy]butanoate?
The canonical SMILES for methyl 4-[2-(3-methoxy-3-oxopropyl)-3-[6-[(4-phenyl-6-thiophen-2-yl-2-pyridinyl)oxy]hexyl]phenoxy]butanoate is COC(=O)CCCOc1cccc(CCCCCCOc2cc(-c3ccccc3)cc(-c3cccs3)n2)c1CCC(=O)OC.
What is the InChIKey of methyl 4-[2-(3-methoxy-3-oxopropyl)-3-[6-[(4-phenyl-6-thiophen-2-yl-2-pyridinyl)oxy]hexyl]phenoxy]butanoate?
The InChIKey is UATQIFTWHQQTMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41NO6S/c1-40-35(38)19-11-23-42-32-17-10-16-28(30(32)20-21-36(39)41-2)15-6-3-4-9-22-43-34-26-29(27-13-7-5-8-14-27)25-31(37-34)33-18-12-24-44-33/h5,7-8,10,12-14,16-18,24-26H,3-4,6,9,11,15,19-23H2,1-2H3.
What are the key properties of methyl 4-[2-(3-methoxy-3-oxopropyl)-3-[6-[(4-phenyl-6-thiophen-2-yl-2-pyridinyl)oxy]hexyl]phenoxy]butanoate?
methyl 4-[2-(3-methoxy-3-oxopropyl)-3-[6-[(4-phenyl-6-thiophen-2-yl-2-pyridinyl)oxy]hexyl]phenoxy]butanoate has a molecular weight of 615.79 g/mol, XLogP of 8.10, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(3-methoxy-3-oxopropyl)-3-[6-[(4-phenyl-6-thiophen-2-yl-2-pyridinyl)oxy]hexyl]phenoxy]butanoate is sourced from PubChem (CID 54343688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).