[4-(3-oxobutyl)phenyl] 3-[2-(methylamino)ethoxy]propanoate

C16H23NO4 — CID 163254088

IUPAC[4-(3-oxobutyl)phenyl] 3-[2-(methylamino)ethoxy]propanoate
SMILESCNCCOCCC(=O)Oc1ccc(CCC(C)=O)cc1
InChIInChI=1S/C16H23NO4/c1-13(18)3-4-14-5-7-15(8-6-14)21-16(19)9-11-20-12-10-17-2/h5-8,17H,3-4,9-12H2,1-2H3
InChIKeyZMDAFVMAGJDYBA-UHFFFAOYSA-N
MW293.36 g/mol
LogP1.74
Rot. Bonds10

About [4-(3-oxobutyl)phenyl] 3-[2-(methylamino)ethoxy]propanoate

[4-(3-oxobutyl)phenyl] 3-[2-(methylamino)ethoxy]propanoate (PubChem CID 163254088) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is [4-(3-oxobutyl)phenyl] 3-[2-(methylamino)ethoxy]propanoate.

Molecular Properties

Compound Name[4-(3-oxobutyl)phenyl] 3-[2-(methylamino)ethoxy]propanoate
PubChem CID163254088
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name[4-(3-oxobutyl)phenyl] 3-[2-(methylamino)ethoxy]propanoate
SMILESCNCCOCCC(=O)Oc1ccc(CCC(C)=O)cc1
InChIInChI=1S/C16H23NO4/c1-13(18)3-4-14-5-7-15(8-6-14)21-16(19)9-11-20-12-10-17-2/h5-8,17H,3-4,9-12H2,1-2H3
InChIKeyZMDAFVMAGJDYBA-UHFFFAOYSA-N
XLogP1.74
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

3-[4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoyloxy]phenyl]propanoic acid
CID 163253751
4-[2-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butan-2-one
CID 170145054
4-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]butan-2-one
CID 90086925
4-[2-[2-(methylamino)ethoxy]ethoxy]butan-2-one
CID 59450621
methyl 4-[4-(3-oxobutyl)phenoxy]butanoate
CID 43378030
4-(4-propan-2-yloxyphenyl)butan-2-one
CID 24710648
3-[4-[2-(methylamino)ethoxy]phenyl]propanoic acid
CID 117095187
(4-acetamidophenyl) 3-[2-[2-[2-[(4-methylphenyl)methoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 137492102
tert-butyl 3-[4-(3-oxobutyl)phenoxy]propanoate
CID 116659062
4-[4-(2-methylprop-2-enoxy)phenyl]butan-2-one
CID 24695398
(4-acetamidophenyl) 3-(4-chlorophenyl)propanoate
CID 51277629
methyl 4-[3-(4-chlorophenyl)propanoyloxy]benzoate
CID 19221018

Frequently Asked Questions

What is the IUPAC name of [4-(3-oxobutyl)phenyl] 3-[2-(methylamino)ethoxy]propanoate?
The IUPAC name of [4-(3-oxobutyl)phenyl] 3-[2-(methylamino)ethoxy]propanoate (CID 163254088) is [4-(3-oxobutyl)phenyl] 3-[2-(methylamino)ethoxy]propanoate.
What is the SMILES notation for [4-(3-oxobutyl)phenyl] 3-[2-(methylamino)ethoxy]propanoate?
The canonical SMILES for [4-(3-oxobutyl)phenyl] 3-[2-(methylamino)ethoxy]propanoate is CNCCOCCC(=O)Oc1ccc(CCC(C)=O)cc1.
What is the InChIKey of [4-(3-oxobutyl)phenyl] 3-[2-(methylamino)ethoxy]propanoate?
The InChIKey is ZMDAFVMAGJDYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-13(18)3-4-14-5-7-15(8-6-14)21-16(19)9-11-20-12-10-17-2/h5-8,17H,3-4,9-12H2,1-2H3.
What are the key properties of [4-(3-oxobutyl)phenyl] 3-[2-(methylamino)ethoxy]propanoate?
[4-(3-oxobutyl)phenyl] 3-[2-(methylamino)ethoxy]propanoate has a molecular weight of 293.36 g/mol, XLogP of 1.74, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-oxobutyl)phenyl] 3-[2-(methylamino)ethoxy]propanoate is sourced from PubChem (CID 163254088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).