tert-butyl 2-[[4-[2-methoxy-5-(3-methylphenyl)phenyl]-2-pyridinyl]methoxy]acetate

C26H29NO4 — CID 130466575

IUPACtert-butyl 2-[[4-[2-methoxy-5-(3-methylphenyl)phenyl]-2-pyridinyl]methoxy]acetate
SMILESCOc1ccc(-c2cccc(C)c2)cc1-c1ccnc(COCC(=O)OC(C)(C)C)c1
InChIInChI=1S/C26H29NO4/c1-18-7-6-8-19(13-18)20-9-10-24(29-5)23(15-20)21-11-12-27-22(14-21)16-30-17-25(28)31-26(2,3)4/h6-15H,16-17H2,1-5H3
InChIKeyWQFGBSKUQZHFBK-UHFFFAOYSA-N
MW419.52 g/mol
LogP5.59
Rot. Bonds7

About tert-butyl 2-[[4-[2-methoxy-5-(3-methylphenyl)phenyl]-2-pyridinyl]methoxy]acetate

tert-butyl 2-[[4-[2-methoxy-5-(3-methylphenyl)phenyl]-2-pyridinyl]methoxy]acetate (PubChem CID 130466575) has the molecular formula C26H29NO4 and a molecular weight of 419.52 g/mol. Its IUPAC name is tert-butyl 2-[[4-[2-methoxy-5-(3-methylphenyl)phenyl]-2-pyridinyl]methoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[4-[2-methoxy-5-(3-methylphenyl)phenyl]-2-pyridinyl]methoxy]acetate
PubChem CID130466575
Molecular FormulaC26H29NO4
Molecular Weight419.52 g/mol
Exact Mass419.21
IUPAC Nametert-butyl 2-[[4-[2-methoxy-5-(3-methylphenyl)phenyl]-2-pyridinyl]methoxy]acetate
SMILESCOc1ccc(-c2cccc(C)c2)cc1-c1ccnc(COCC(=O)OC(C)(C)C)c1
InChIInChI=1S/C26H29NO4/c1-18-7-6-8-19(13-18)20-9-10-24(29-5)23(15-20)21-11-12-27-22(14-21)16-30-17-25(28)31-26(2,3)4/h6-15H,16-17H2,1-5H3
InChIKeyWQFGBSKUQZHFBK-UHFFFAOYSA-N
XLogP5.59
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.52
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-[2-methoxy-5-(3-methylphenyl)phenyl]-2-pyridinyl]methoxy]acetate?
The IUPAC name of tert-butyl 2-[[4-[2-methoxy-5-(3-methylphenyl)phenyl]-2-pyridinyl]methoxy]acetate (CID 130466575) is tert-butyl 2-[[4-[2-methoxy-5-(3-methylphenyl)phenyl]-2-pyridinyl]methoxy]acetate.
What is the SMILES notation for tert-butyl 2-[[4-[2-methoxy-5-(3-methylphenyl)phenyl]-2-pyridinyl]methoxy]acetate?
The canonical SMILES for tert-butyl 2-[[4-[2-methoxy-5-(3-methylphenyl)phenyl]-2-pyridinyl]methoxy]acetate is COc1ccc(-c2cccc(C)c2)cc1-c1ccnc(COCC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 2-[[4-[2-methoxy-5-(3-methylphenyl)phenyl]-2-pyridinyl]methoxy]acetate?
The InChIKey is WQFGBSKUQZHFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO4/c1-18-7-6-8-19(13-18)20-9-10-24(29-5)23(15-20)21-11-12-27-22(14-21)16-30-17-25(28)31-26(2,3)4/h6-15H,16-17H2,1-5H3.
What are the key properties of tert-butyl 2-[[4-[2-methoxy-5-(3-methylphenyl)phenyl]-2-pyridinyl]methoxy]acetate?
tert-butyl 2-[[4-[2-methoxy-5-(3-methylphenyl)phenyl]-2-pyridinyl]methoxy]acetate has a molecular weight of 419.52 g/mol, XLogP of 5.59, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-[2-methoxy-5-(3-methylphenyl)phenyl]-2-pyridinyl]methoxy]acetate is sourced from PubChem (CID 130466575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).