methyl 2-[(4-ethylphenyl)methoxy]-5-[1-(pyridine-2-carbonyl)azetidin-3-yl]benzoate

C26H26N2O4 — CID 59633925

IUPACmethyl 2-[(4-ethylphenyl)methoxy]-5-[1-(pyridine-2-carbonyl)azetidin-3-yl]benzoate
SMILESCCc1ccc(COc2ccc(C3CN(C(=O)c4ccccn4)C3)cc2C(=O)OC)cc1
InChIInChI=1S/C26H26N2O4/c1-3-18-7-9-19(10-8-18)17-32-24-12-11-20(14-22(24)26(30)31-2)21-15-28(16-21)25(29)23-6-4-5-13-27-23/h4-14,21H,3,15-17H2,1-2H3
InChIKeyDUYBKIGLHWKRIF-UHFFFAOYSA-N
MW430.50 g/mol
LogP4.25
Rot. Bonds7

About methyl 2-[(4-ethylphenyl)methoxy]-5-[1-(pyridine-2-carbonyl)azetidin-3-yl]benzoate

methyl 2-[(4-ethylphenyl)methoxy]-5-[1-(pyridine-2-carbonyl)azetidin-3-yl]benzoate (PubChem CID 59633925) has the molecular formula C26H26N2O4 and a molecular weight of 430.50 g/mol. Its IUPAC name is methyl 2-[(4-ethylphenyl)methoxy]-5-[1-(pyridine-2-carbonyl)azetidin-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(4-ethylphenyl)methoxy]-5-[1-(pyridine-2-carbonyl)azetidin-3-yl]benzoate
PubChem CID59633925
Molecular FormulaC26H26N2O4
Molecular Weight430.50 g/mol
Exact Mass430.19
IUPAC Namemethyl 2-[(4-ethylphenyl)methoxy]-5-[1-(pyridine-2-carbonyl)azetidin-3-yl]benzoate
SMILESCCc1ccc(COc2ccc(C3CN(C(=O)c4ccccn4)C3)cc2C(=O)OC)cc1
InChIInChI=1S/C26H26N2O4/c1-3-18-7-9-19(10-8-18)17-32-24-12-11-20(14-22(24)26(30)31-2)21-15-28(16-21)25(29)23-6-4-5-13-27-23/h4-14,21H,3,15-17H2,1-2H3
InChIKeyDUYBKIGLHWKRIF-UHFFFAOYSA-N
XLogP4.25
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-ethylphenyl)methoxy]-5-[1-(pyridine-2-carbonyl)azetidin-3-yl]benzoate?
The IUPAC name of methyl 2-[(4-ethylphenyl)methoxy]-5-[1-(pyridine-2-carbonyl)azetidin-3-yl]benzoate (CID 59633925) is methyl 2-[(4-ethylphenyl)methoxy]-5-[1-(pyridine-2-carbonyl)azetidin-3-yl]benzoate.
What is the SMILES notation for methyl 2-[(4-ethylphenyl)methoxy]-5-[1-(pyridine-2-carbonyl)azetidin-3-yl]benzoate?
The canonical SMILES for methyl 2-[(4-ethylphenyl)methoxy]-5-[1-(pyridine-2-carbonyl)azetidin-3-yl]benzoate is CCc1ccc(COc2ccc(C3CN(C(=O)c4ccccn4)C3)cc2C(=O)OC)cc1.
What is the InChIKey of methyl 2-[(4-ethylphenyl)methoxy]-5-[1-(pyridine-2-carbonyl)azetidin-3-yl]benzoate?
The InChIKey is DUYBKIGLHWKRIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O4/c1-3-18-7-9-19(10-8-18)17-32-24-12-11-20(14-22(24)26(30)31-2)21-15-28(16-21)25(29)23-6-4-5-13-27-23/h4-14,21H,3,15-17H2,1-2H3.
What are the key properties of methyl 2-[(4-ethylphenyl)methoxy]-5-[1-(pyridine-2-carbonyl)azetidin-3-yl]benzoate?
methyl 2-[(4-ethylphenyl)methoxy]-5-[1-(pyridine-2-carbonyl)azetidin-3-yl]benzoate has a molecular weight of 430.50 g/mol, XLogP of 4.25, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-ethylphenyl)methoxy]-5-[1-(pyridine-2-carbonyl)azetidin-3-yl]benzoate is sourced from PubChem (CID 59633925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).