methyl 2-[[3-[[4-[(4-ethylphenyl)methyl]phenyl]methyl]-2-oxo-1,3-benzoxazol-5-yl]oxy]acetate

C26H25NO5 — CID 44589469

IUPACmethyl 2-[[3-[[4-[(4-ethylphenyl)methyl]phenyl]methyl]-2-oxo-1,3-benzoxazol-5-yl]oxy]acetate
SMILESCCc1ccc(Cc2ccc(Cn3c(=O)oc4ccc(OCC(=O)OC)cc43)cc2)cc1
InChIInChI=1S/C26H25NO5/c1-3-18-4-6-19(7-5-18)14-20-8-10-21(11-9-20)16-27-23-15-22(31-17-25(28)30-2)12-13-24(23)32-26(27)29/h4-13,15H,3,14,16-17H2,1-2H3
InChIKeyWXGQWFAXMSRSOW-UHFFFAOYSA-N
MW431.49 g/mol
LogP4.35
Rot. Bonds8

About methyl 2-[[3-[[4-[(4-ethylphenyl)methyl]phenyl]methyl]-2-oxo-1,3-benzoxazol-5-yl]oxy]acetate

methyl 2-[[3-[[4-[(4-ethylphenyl)methyl]phenyl]methyl]-2-oxo-1,3-benzoxazol-5-yl]oxy]acetate (PubChem CID 44589469) has the molecular formula C26H25NO5 and a molecular weight of 431.49 g/mol. Its IUPAC name is methyl 2-[[3-[[4-[(4-ethylphenyl)methyl]phenyl]methyl]-2-oxo-1,3-benzoxazol-5-yl]oxy]acetate.

Molecular Properties

Compound Namemethyl 2-[[3-[[4-[(4-ethylphenyl)methyl]phenyl]methyl]-2-oxo-1,3-benzoxazol-5-yl]oxy]acetate
PubChem CID44589469
Molecular FormulaC26H25NO5
Molecular Weight431.49 g/mol
Exact Mass431.17
IUPAC Namemethyl 2-[[3-[[4-[(4-ethylphenyl)methyl]phenyl]methyl]-2-oxo-1,3-benzoxazol-5-yl]oxy]acetate
SMILESCCc1ccc(Cc2ccc(Cn3c(=O)oc4ccc(OCC(=O)OC)cc43)cc2)cc1
InChIInChI=1S/C26H25NO5/c1-3-18-4-6-19(7-5-18)14-20-8-10-21(11-9-20)16-27-23-15-22(31-17-25(28)30-2)12-13-24(23)32-26(27)29/h4-13,15H,3,14,16-17H2,1-2H3
InChIKeyWXGQWFAXMSRSOW-UHFFFAOYSA-N
XLogP4.35
TPSA70.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[[4-[(4-ethylphenyl)methyl]phenyl]methyl]-2-oxo-1,3-benzoxazol-5-yl]oxy]acetate?
The IUPAC name of methyl 2-[[3-[[4-[(4-ethylphenyl)methyl]phenyl]methyl]-2-oxo-1,3-benzoxazol-5-yl]oxy]acetate (CID 44589469) is methyl 2-[[3-[[4-[(4-ethylphenyl)methyl]phenyl]methyl]-2-oxo-1,3-benzoxazol-5-yl]oxy]acetate.
What is the SMILES notation for methyl 2-[[3-[[4-[(4-ethylphenyl)methyl]phenyl]methyl]-2-oxo-1,3-benzoxazol-5-yl]oxy]acetate?
The canonical SMILES for methyl 2-[[3-[[4-[(4-ethylphenyl)methyl]phenyl]methyl]-2-oxo-1,3-benzoxazol-5-yl]oxy]acetate is CCc1ccc(Cc2ccc(Cn3c(=O)oc4ccc(OCC(=O)OC)cc43)cc2)cc1.
What is the InChIKey of methyl 2-[[3-[[4-[(4-ethylphenyl)methyl]phenyl]methyl]-2-oxo-1,3-benzoxazol-5-yl]oxy]acetate?
The InChIKey is WXGQWFAXMSRSOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO5/c1-3-18-4-6-19(7-5-18)14-20-8-10-21(11-9-20)16-27-23-15-22(31-17-25(28)30-2)12-13-24(23)32-26(27)29/h4-13,15H,3,14,16-17H2,1-2H3.
What are the key properties of methyl 2-[[3-[[4-[(4-ethylphenyl)methyl]phenyl]methyl]-2-oxo-1,3-benzoxazol-5-yl]oxy]acetate?
methyl 2-[[3-[[4-[(4-ethylphenyl)methyl]phenyl]methyl]-2-oxo-1,3-benzoxazol-5-yl]oxy]acetate has a molecular weight of 431.49 g/mol, XLogP of 4.35, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[[4-[(4-ethylphenyl)methyl]phenyl]methyl]-2-oxo-1,3-benzoxazol-5-yl]oxy]acetate is sourced from PubChem (CID 44589469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).