tert-butyl 2-[[5-[3-(3,4-dimethoxyphenyl)propyl]-3-pyridinyl]oxy]acetate

C22H29NO5 — CID 167288187

IUPACtert-butyl 2-[[5-[3-(3,4-dimethoxyphenyl)propyl]-3-pyridinyl]oxy]acetate
SMILESCOc1ccc(CCCc2cncc(OCC(=O)OC(C)(C)C)c2)cc1OC
InChIInChI=1S/C22H29NO5/c1-22(2,3)28-21(24)15-27-18-11-17(13-23-14-18)8-6-7-16-9-10-19(25-4)20(12-16)26-5/h9-14H,6-8,15H2,1-5H3
InChIKeyHNXJOFIFPOKXOS-UHFFFAOYSA-N
MW387.48 g/mol
LogP3.99
Rot. Bonds9

About tert-butyl 2-[[5-[3-(3,4-dimethoxyphenyl)propyl]-3-pyridinyl]oxy]acetate

tert-butyl 2-[[5-[3-(3,4-dimethoxyphenyl)propyl]-3-pyridinyl]oxy]acetate (PubChem CID 167288187) has the molecular formula C22H29NO5 and a molecular weight of 387.48 g/mol. Its IUPAC name is tert-butyl 2-[[5-[3-(3,4-dimethoxyphenyl)propyl]-3-pyridinyl]oxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[5-[3-(3,4-dimethoxyphenyl)propyl]-3-pyridinyl]oxy]acetate
PubChem CID167288187
Molecular FormulaC22H29NO5
Molecular Weight387.48 g/mol
Exact Mass387.20
IUPAC Nametert-butyl 2-[[5-[3-(3,4-dimethoxyphenyl)propyl]-3-pyridinyl]oxy]acetate
SMILESCOc1ccc(CCCc2cncc(OCC(=O)OC(C)(C)C)c2)cc1OC
InChIInChI=1S/C22H29NO5/c1-22(2,3)28-21(24)15-27-18-11-17(13-23-14-18)8-6-7-16-9-10-19(25-4)20(12-16)26-5/h9-14H,6-8,15H2,1-5H3
InChIKeyHNXJOFIFPOKXOS-UHFFFAOYSA-N
XLogP3.99
TPSA66.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[[5-[3-(3,4-dimethoxyphenyl)propyl]-3-pyridinyl]oxy]acetate with MolForge

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Related Compounds

tert-butyl 4-[[5-[3-(3,4-dimethoxyphenyl)propyl]-3-pyridinyl]amino]-4-oxobutanoate
CID 156719210
tert-butyl 2-[3-[3-(3,4-dimethoxyphenyl)propanoyl]-4-fluorophenoxy]acetate
CID 146315490
tert-butyl 2-[2-(3,4-dimethoxyphenyl)ethylamino]acetate
CID 14036483
tert-butyl 2-[3-(3,4-dimethoxyphenyl)phenoxy]acetate
CID 67720502
tert-butyl 2-(4-amino-2-methoxyphenoxy)acetate
CID 58858064
tert-butyl 3-[4-(hydroxymethyl)-2-methoxyphenoxy]propanoate
CID 107742324
tert-butyl 3-[3-methoxy-4-(trideuteriomethoxy)phenyl]propyl carbonate
CID 58030518
tert-butyl 2-[3-[1-hydroxy-3-(4-methoxy-3-methylphenyl)propyl]phenoxy]acetate
CID 123648817
2-[3-[3-(3,4-dimethoxyphenyl)propyl]phenoxy]-N-(hydroperoxymethyl)acetamide
CID 170058578
tert-butyl 2-(5-formyl-2-methoxyphenoxy)acetate
CID 171130082
ethyl 2-ethoxy-3-[4-methoxy-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propanoate
CID 139894773
tert-butyl 2-[4-(2-aminoethyl)phenoxy]acetate
CID 14775456

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[5-[3-(3,4-dimethoxyphenyl)propyl]-3-pyridinyl]oxy]acetate?
The IUPAC name of tert-butyl 2-[[5-[3-(3,4-dimethoxyphenyl)propyl]-3-pyridinyl]oxy]acetate (CID 167288187) is tert-butyl 2-[[5-[3-(3,4-dimethoxyphenyl)propyl]-3-pyridinyl]oxy]acetate.
What is the SMILES notation for tert-butyl 2-[[5-[3-(3,4-dimethoxyphenyl)propyl]-3-pyridinyl]oxy]acetate?
The canonical SMILES for tert-butyl 2-[[5-[3-(3,4-dimethoxyphenyl)propyl]-3-pyridinyl]oxy]acetate is COc1ccc(CCCc2cncc(OCC(=O)OC(C)(C)C)c2)cc1OC.
What is the InChIKey of tert-butyl 2-[[5-[3-(3,4-dimethoxyphenyl)propyl]-3-pyridinyl]oxy]acetate?
The InChIKey is HNXJOFIFPOKXOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO5/c1-22(2,3)28-21(24)15-27-18-11-17(13-23-14-18)8-6-7-16-9-10-19(25-4)20(12-16)26-5/h9-14H,6-8,15H2,1-5H3.
What are the key properties of tert-butyl 2-[[5-[3-(3,4-dimethoxyphenyl)propyl]-3-pyridinyl]oxy]acetate?
tert-butyl 2-[[5-[3-(3,4-dimethoxyphenyl)propyl]-3-pyridinyl]oxy]acetate has a molecular weight of 387.48 g/mol, XLogP of 3.99, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[5-[3-(3,4-dimethoxyphenyl)propyl]-3-pyridinyl]oxy]acetate is sourced from PubChem (CID 167288187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).