methyl 4-(3-acetamido-4-ethoxy-3-methyl-4-oxobutyl)benzoate

C17H23NO5 — CID 146168969

IUPACmethyl 4-(3-acetamido-4-ethoxy-3-methyl-4-oxobutyl)benzoate
SMILESCCOC(=O)C(C)(CCc1ccc(C(=O)OC)cc1)NC(C)=O
InChIInChI=1S/C17H23NO5/c1-5-23-16(21)17(3,18-12(2)19)11-10-13-6-8-14(9-7-13)15(20)22-4/h6-9H,5,10-11H2,1-4H3,(H,18,19)
InChIKeyIXADKPSZQHPJME-UHFFFAOYSA-N
MW321.37 g/mol
LogP1.86
Rot. Bonds7

About methyl 4-(3-acetamido-4-ethoxy-3-methyl-4-oxobutyl)benzoate

methyl 4-(3-acetamido-4-ethoxy-3-methyl-4-oxobutyl)benzoate (PubChem CID 146168969) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is methyl 4-(3-acetamido-4-ethoxy-3-methyl-4-oxobutyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(3-acetamido-4-ethoxy-3-methyl-4-oxobutyl)benzoate
PubChem CID146168969
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Namemethyl 4-(3-acetamido-4-ethoxy-3-methyl-4-oxobutyl)benzoate
SMILESCCOC(=O)C(C)(CCc1ccc(C(=O)OC)cc1)NC(C)=O
InChIInChI=1S/C17H23NO5/c1-5-23-16(21)17(3,18-12(2)19)11-10-13-6-8-14(9-7-13)15(20)22-4/h6-9H,5,10-11H2,1-4H3,(H,18,19)
InChIKeyIXADKPSZQHPJME-UHFFFAOYSA-N
XLogP1.86
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-acetamido-4-ethoxy-3-methyl-4-oxobutyl)benzoate?
The IUPAC name of methyl 4-(3-acetamido-4-ethoxy-3-methyl-4-oxobutyl)benzoate (CID 146168969) is methyl 4-(3-acetamido-4-ethoxy-3-methyl-4-oxobutyl)benzoate.
What is the SMILES notation for methyl 4-(3-acetamido-4-ethoxy-3-methyl-4-oxobutyl)benzoate?
The canonical SMILES for methyl 4-(3-acetamido-4-ethoxy-3-methyl-4-oxobutyl)benzoate is CCOC(=O)C(C)(CCc1ccc(C(=O)OC)cc1)NC(C)=O.
What is the InChIKey of methyl 4-(3-acetamido-4-ethoxy-3-methyl-4-oxobutyl)benzoate?
The InChIKey is IXADKPSZQHPJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO5/c1-5-23-16(21)17(3,18-12(2)19)11-10-13-6-8-14(9-7-13)15(20)22-4/h6-9H,5,10-11H2,1-4H3,(H,18,19).
What are the key properties of methyl 4-(3-acetamido-4-ethoxy-3-methyl-4-oxobutyl)benzoate?
methyl 4-(3-acetamido-4-ethoxy-3-methyl-4-oxobutyl)benzoate has a molecular weight of 321.37 g/mol, XLogP of 1.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-acetamido-4-ethoxy-3-methyl-4-oxobutyl)benzoate is sourced from PubChem (CID 146168969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).